N-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)

C153H126F3N21O12S3 — CID 157116536

IUPACN-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)
SMILESCC1(C(=O)Nc2nc(-c3ccc(F)c4ccccc34)cs2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2nc(-c3ccc(F)c4ccccc34)cs2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2nc(Cc3ccccc3)cs2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2ncc(-c3ccc(F)c4ccccc34)[nH]2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2C(=O)NC1c1ccccc12
InChIInChI=1S/C26H21FN4O2.2C26H20FN3O2S.2C26H22N4O2.C23H21N3O2S/c1-26(12-19-15-7-3-5-9-18(15)22(26)30-23(19)32)24(33)31-25-28-13-21(29-25)17-10-11-20(27)16-8-4-2-6-14(16)17;2*1-26(12-19-15-7-3-5-9-18(15)22(26)29-23(19)31)24(32)30-25-28-21(13-33-25)17-10-11-20(27)16-8-4-2-6-14(16)17;2*1-26(13-20-17-10-4-5-11-19(17)22(26)29-23(20)31)24(32)30-25-27-14-21(28-25)18-12-6-8-15-7-2-3-9-16(15)18;1-23(12-18-16-9-5-6-10-17(16)19(23)25-20(18)27)21(28)26-22-24-15(13-29-22)11-14-7-3-2-4-8-14/h2-11,13,19,22H,12H2,1H3,(H,30,32)(H2,28,29,31,33);2*2-11,13,19,22H,12H2,1H3,(H,29,31)(H,28,30,32);2*2-12,14,20,22H,13H2,1H3,(H,29,31)(H2,27,28,30,32);2-10,13,18-19H,11-12H2,1H3,(H,25,27)(H,24,26,28)
InChIKeyAHLYACYKMBMRHV-UHFFFAOYSA-N
MW2604.02 g/mol
LogP28.59
Rot. Bonds19

About N-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)

N-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide) (PubChem CID 157116536) has the molecular formula C153H126F3N21O12S3 and a molecular weight of 2604.02 g/mol. Its IUPAC name is N-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide).

Molecular Properties

Compound NameN-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)
PubChem CID157116536
Molecular FormulaC153H126F3N21O12S3
Molecular Weight2604.02 g/mol
Exact Mass2601.90
IUPAC NameN-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)
SMILESCC1(C(=O)Nc2nc(-c3ccc(F)c4ccccc34)cs2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2nc(-c3ccc(F)c4ccccc34)cs2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2nc(Cc3ccccc3)cs2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2ncc(-c3ccc(F)c4ccccc34)[nH]2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2C(=O)NC1c1ccccc12
InChIInChI=1S/C26H21FN4O2.2C26H20FN3O2S.2C26H22N4O2.C23H21N3O2S/c1-26(12-19-15-7-3-5-9-18(15)22(26)30-23(19)32)24(33)31-25-28-13-21(29-25)17-10-11-20(27)16-8-4-2-6-14(16)17;2*1-26(12-19-15-7-3-5-9-18(15)22(26)29-23(19)31)24(32)30-25-28-21(13-33-25)17-10-11-20(27)16-8-4-2-6-14(16)17;2*1-26(13-20-17-10-4-5-11-19(17)22(26)29-23(20)31)24(32)30-25-27-14-21(28-25)18-12-6-8-15-7-2-3-9-16(15)18;1-23(12-18-16-9-5-6-10-17(16)19(23)25-20(18)27)21(28)26-22-24-15(13-29-22)11-14-7-3-2-4-8-14/h2-11,13,19,22H,12H2,1H3,(H,30,32)(H2,28,29,31,33);2*2-11,13,19,22H,12H2,1H3,(H,29,31)(H,28,30,32);2*2-12,14,20,22H,13H2,1H3,(H,29,31)(H2,27,28,30,32);2-10,13,18-19H,11-12H2,1H3,(H,25,27)(H,24,26,28)
InChIKeyAHLYACYKMBMRHV-UHFFFAOYSA-N
XLogP28.59
TPSA473.91 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002604.02
LogP ≤ 528.59
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Analyze N-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)?
The IUPAC name of N-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide) (CID 157116536) is N-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide).
What is the SMILES notation for N-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)?
The canonical SMILES for N-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide) is CC1(C(=O)Nc2nc(-c3ccc(F)c4ccccc34)cs2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2nc(-c3ccc(F)c4ccccc34)cs2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2nc(Cc3ccccc3)cs2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2ncc(-c3ccc(F)c4ccccc34)[nH]2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2C(=O)NC1c1ccccc12.CC1(C(=O)Nc2ncc(-c3cccc4ccccc34)[nH]2)CC2C(=O)NC1c1ccccc12.
What is the InChIKey of N-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)?
The InChIKey is AHLYACYKMBMRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2.2C26H20FN3O2S.2C26H22N4O2.C23H21N3O2S/c1-26(12-19-15-7-3-5-9-18(15)22(26)30-23(19)32)24(33)31-25-28-13-21(29-25)17-10-11-20(27)16-8-4-2-6-14(16)17;2*1-26(12-19-15-7-3-5-9-18(15)22(26)29-23(19)31)24(32)30-25-28-21(13-33-25)17-10-11-20(27)16-8-4-2-6-14(16)17;2*1-26(13-20-17-10-4-5-11-19(17)22(26)29-23(20)31)24(32)30-25-27-14-21(28-25)18-12-6-8-15-7-2-3-9-16(15)18;1-23(12-18-16-9-5-6-10-17(16)19(23)25-20(18)27)21(28)26-22-24-15(13-29-22)11-14-7-3-2-4-8-14/h2-11,13,19,22H,12H2,1H3,(H,30,32)(H2,28,29,31,33);2*2-11,13,19,22H,12H2,1H3,(H,29,31)(H,28,30,32);2*2-12,14,20,22H,13H2,1H3,(H,29,31)(H2,27,28,30,32);2-10,13,18-19H,11-12H2,1H3,(H,25,27)(H,24,26,28).
What are the key properties of N-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide)?
N-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide) has a molecular weight of 2604.02 g/mol, XLogP of 28.59, 19 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzyl-1,3-thiazol-2-yl)-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;N-[5-(4-fluoronaphthalen-1-yl)-1H-imidazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide;bis(N-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide);bis(12-methyl-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide) is sourced from PubChem (CID 157116536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).