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

C21H22N4O4 — CID 136763863

IUPAC3-[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
SMILESCc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@H](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)/t13-,14+/m0/s1
InChIKeyKZKIXPZYQYCWGB-UONOGXRCSA-N
MW394.43 g/mol
LogP1.53
Rot. Bonds3

About 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

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 (PubChem CID 136763863) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID136763863
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-[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
SMILESCc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@H](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)/t13-,14+/m0/s1
InChIKeyKZKIXPZYQYCWGB-UONOGXRCSA-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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@H](C2)N1C(=O)CCn1c(=O)oc2ccccc21.
What is the InChIKey of 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?
The InChIKey is KZKIXPZYQYCWGB-UONOGXRCSA-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)/t13-,14+/m0/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 136763863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).