3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one

C21H22N4O4 — CID 136816239

IUPAC3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESCc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1C(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C21H22N4O4/c1-12-22-16-11-14-7-6-13(10-15(16)20(27)23-12)25(14)19(26)8-9-24-17-4-2-3-5-18(17)29-21(24)28/h2-5,13-14H,6-11H2,1H3,(H,22,23,27)
InChIKeyKZKIXPZYQYCWGB-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.53
Rot. Bonds3

About 3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one

3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one (PubChem CID 136816239) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
PubChem CID136816239
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
SMILESCc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1C(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C21H22N4O4/c1-12-22-16-11-14-7-6-13(10-15(16)20(27)23-12)25(14)19(26)8-9-24-17-4-2-3-5-18(17)29-21(24)28/h2-5,13-14H,6-11H2,1H3,(H,22,23,27)
InChIKeyKZKIXPZYQYCWGB-UHFFFAOYSA-N
XLogP1.53
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[3-[(1R,10S)-5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 136763863
3-[3-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 3683349
3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 33119201
(2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125151647
3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 135963664
3-[3-[4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3860324
3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 90615899
3-[3-oxo-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 55379515
13-(4-ethylphenyl)sulfonyl-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 156610470
[(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 94870958
N-(dicyclopropylmethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 24620743
(1R,10S)-5-methyl-13-[(4-methylsulfanylphenyl)methyl]-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 136816707

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one (CID 136816239) is 3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one is Cc1nc2c(c(=O)[nH]1)CC1CCC(C2)N1C(=O)CCn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
The InChIKey is KZKIXPZYQYCWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-12-22-16-11-14-7-6-13(10-15(16)20(27)23-12)25(14)19(26)8-9-24-17-4-2-3-5-18(17)29-21(24)28/h2-5,13-14H,6-11H2,1H3,(H,22,23,27).
What are the key properties of 3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one?
3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one has a molecular weight of 394.43 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-methyl-7-oxo-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-13-yl)-3-oxopropyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 136816239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).