N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide

C21H20N4O4S — CID 59379461

IUPACN-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
SMILESCC1(C)Oc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCC5)cc2NC1=O
InChIInChI=1S/C21H20N4O4S/c1-21(2)20(28)23-12-8-10(6-7-13(12)29-21)9-22-18(27)16-24-17(26)15-11-4-3-5-14(11)30-19(15)25-16/h6-8H,3-5,9H2,1-2H3,(H,22,27)(H,23,28)(H,24,25,26)
InChIKeyYXTKGSBAGYLNLH-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.51
Rot. Bonds3

About N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide

N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide (PubChem CID 59379461) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
PubChem CID59379461
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
SMILESCC1(C)Oc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCC5)cc2NC1=O
InChIInChI=1S/C21H20N4O4S/c1-21(2)20(28)23-12-8-10(6-7-13(12)29-21)9-22-18(27)16-24-17(26)15-11-4-3-5-14(11)30-19(15)25-16/h6-8H,3-5,9H2,1-2H3,(H,22,27)(H,23,28)(H,24,25,26)
InChIKeyYXTKGSBAGYLNLH-UHFFFAOYSA-N
XLogP2.51
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide with MolForge

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Related Compounds

12-oxo-N-[[3-(trifluoromethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379447
N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379713
6-N-methyl-4-oxo-2-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2,6-dicarboxamide
CID 59379631
4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
CID 59379349
methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride
CID 160807378
N-[[2-(2-amino-4-hydroxy-3-oxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 163669104
5-benzyl-6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 25101195
6-[2-(dimethylamino)-2-oxoethyl]-5-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298731
ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
CID 59379686
1,4-dimethyl-4-[[[12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 70300404
tert-butyl 3-oxo-5-[1-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethenyl]-8-thia-4,6,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-triene-12-carboxylate
CID 70302274
[5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium
CID 143679433

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide?
The IUPAC name of N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide (CID 59379461) is N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide.
What is the SMILES notation for N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide?
The canonical SMILES for N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide is CC1(C)Oc2ccc(CNC(=O)c3nc4sc5c(c4c(=O)[nH]3)CCC5)cc2NC1=O.
What is the InChIKey of N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide?
The InChIKey is YXTKGSBAGYLNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-21(2)20(28)23-12-8-10(6-7-13(12)29-21)9-22-18(27)16-24-17(26)15-11-4-3-5-14(11)30-19(15)25-16/h6-8H,3-5,9H2,1-2H3,(H,22,27)(H,23,28)(H,24,25,26).
What are the key properties of N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide?
N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide is sourced from PubChem (CID 59379461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).