12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide

C28H29ClN2O3 — CID 71161946

IUPAC12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide
SMILESCC(C)CCNC(=O)C1c2ccccc2OCc2ccccc2C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C28H29ClN2O3/c1-19(2)15-16-30-27(32)26-24-9-5-6-10-25(24)34-18-21-7-3-4-8-23(21)28(33)31(26)17-20-11-13-22(29)14-12-20/h3-14,19,26H,15-18H2,1-2H3,(H,30,32)
InChIKeyOSNKOIVLTAANKX-UHFFFAOYSA-N
MW477.00 g/mol
LogP5.78
Rot. Bonds6

About 12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide

12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide (PubChem CID 71161946) has the molecular formula C28H29ClN2O3 and a molecular weight of 477.00 g/mol. Its IUPAC name is 12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide.

Molecular Properties

Compound Name12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide
PubChem CID71161946
Molecular FormulaC28H29ClN2O3
Molecular Weight477.00 g/mol
Exact Mass476.19
IUPAC Name12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide
SMILESCC(C)CCNC(=O)C1c2ccccc2OCc2ccccc2C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C28H29ClN2O3/c1-19(2)15-16-30-27(32)26-24-9-5-6-10-25(24)34-18-21-7-3-4-8-23(21)28(33)31(26)17-20-11-13-22(29)14-12-20/h3-14,19,26H,15-18H2,1-2H3,(H,30,32)
InChIKeyOSNKOIVLTAANKX-UHFFFAOYSA-N
XLogP5.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.00
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide?
The IUPAC name of 12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide (CID 71161946) is 12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide.
What is the SMILES notation for 12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide?
The canonical SMILES for 12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide is CC(C)CCNC(=O)C1c2ccccc2OCc2ccccc2C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide?
The InChIKey is OSNKOIVLTAANKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O3/c1-19(2)15-16-30-27(32)26-24-9-5-6-10-25(24)34-18-21-7-3-4-8-23(21)28(33)31(26)17-20-11-13-22(29)14-12-20/h3-14,19,26H,15-18H2,1-2H3,(H,30,32).
What are the key properties of 12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide?
12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide has a molecular weight of 477.00 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-11-oxo-6,13-dihydrobenzo[c][1,6]benzoxazonine-13-carboxamide is sourced from PubChem (CID 71161946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).