14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C40H46ClFN8O2 — CID 166056162

IUPAC14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C40H46ClFN8O2/c1-9-30(51)48-20-26-19-47(16-10-15-46(7)8)39-38(49(26)18-25(48)6)27-17-28(42)32(31-23(4)11-12-29-35(31)45-21-44-29)33(41)37(27)50(40(39)52)36-24(5)13-14-43-34(36)22(2)3/h9,11-14,17,21-22,25-26H,1,10,15-16,18-20H2,2-8H3,(H,44,45)
InChIKeyOLFCTKJQMAWYHP-UHFFFAOYSA-N
MW725.31 g/mol
LogP6.83
Rot. Bonds8

About 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166056162) has the molecular formula C40H46ClFN8O2 and a molecular weight of 725.31 g/mol. Its IUPAC name is 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

Compound Name14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
PubChem CID166056162
Molecular FormulaC40H46ClFN8O2
Molecular Weight725.31 g/mol
Exact Mass724.34
IUPAC Name14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
SMILESC=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChIInChI=1S/C40H46ClFN8O2/c1-9-30(51)48-20-26-19-47(16-10-15-46(7)8)39-38(49(26)18-25(48)6)27-17-28(42)32(31-23(4)11-12-29-35(31)45-21-44-29)33(41)37(27)50(40(39)52)36-24(5)13-14-43-34(36)22(2)3/h9,11-14,17,21-22,25-26H,1,10,15-16,18-20H2,2-8H3,(H,44,45)
InChIKeyOLFCTKJQMAWYHP-UHFFFAOYSA-N
XLogP6.83
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.31
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The IUPAC name of 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166056162) is 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.
What is the SMILES notation for 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The canonical SMILES for 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2CN(CCCN(C)C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.
What is the InChIKey of 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
The InChIKey is OLFCTKJQMAWYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClFN8O2/c1-9-30(51)48-20-26-19-47(16-10-15-46(7)8)39-38(49(26)18-25(48)6)27-17-28(42)32(31-23(4)11-12-29-35(31)45-21-44-29)33(41)37(27)50(40(39)52)36-24(5)13-14-43-34(36)22(2)3/h9,11-14,17,21-22,25-26H,1,10,15-16,18-20H2,2-8H3,(H,44,45).
What are the key properties of 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?
14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 725.31 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-benzimidazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166056162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).