2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide

C31H23N3O4 — CID 22099848

IUPAC2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide
SMILESCc1cc(NC(=O)c2ccccc2-c2ccoc2)ccc1C(=O)N1Cc2cccnc2Oc2ccccc21
InChIInChI=1S/C31H23N3O4/c1-20-17-23(33-29(35)26-9-3-2-8-25(26)22-14-16-37-19-22)12-13-24(20)31(36)34-18-21-7-6-15-32-30(21)38-28-11-5-4-10-27(28)34/h2-17,19H,18H2,1H3,(H,33,35)
InChIKeySQGRREAMQWIAPE-UHFFFAOYSA-N
MW501.54 g/mol
LogP6.86
Rot. Bonds4

About 2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide

2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide (PubChem CID 22099848) has the molecular formula C31H23N3O4 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide
PubChem CID22099848
Molecular FormulaC31H23N3O4
Molecular Weight501.54 g/mol
Exact Mass501.17
IUPAC Name2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide
SMILESCc1cc(NC(=O)c2ccccc2-c2ccoc2)ccc1C(=O)N1Cc2cccnc2Oc2ccccc21
InChIInChI=1S/C31H23N3O4/c1-20-17-23(33-29(35)26-9-3-2-8-25(26)22-14-16-37-19-22)12-13-24(20)31(36)34-18-21-7-6-15-32-30(21)38-28-11-5-4-10-27(28)34/h2-17,19H,18H2,1H3,(H,33,35)
InChIKeySQGRREAMQWIAPE-UHFFFAOYSA-N
XLogP6.86
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide
CID 22099547
N-[4-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-3-methylphenyl]-2-pyridin-3-ylbenzamide
CID 22099878
2-chloro-N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]pyridine-3-carboxamide
CID 22100018
2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide
CID 86751686
N-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2,5-dimethylphenyl]-2-pyridin-3-ylbenzamide
CID 22099623
N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-pyridin-3-ylbenzamide
CID 22099999
N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide
CID 67624740
N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide
CID 22099721
N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide
CID 22099691
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylbenzamide
CID 10459252
N-[5-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-pyridin-4-ylbenzamide
CID 22099803
2,3-dimethyl-N-[3-methyl-4-(2-methyl-4,5-dihydropyrazolo[4,3-d][1]benzazepine-6-carbonyl)phenyl]benzamide
CID 57232381

Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide?
The IUPAC name of 2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide (CID 22099848) is 2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide?
The canonical SMILES for 2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide is Cc1cc(NC(=O)c2ccccc2-c2ccoc2)ccc1C(=O)N1Cc2cccnc2Oc2ccccc21.
What is the InChIKey of 2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide?
The InChIKey is SQGRREAMQWIAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O4/c1-20-17-23(33-29(35)26-9-3-2-8-25(26)22-14-16-37-19-22)12-13-24(20)31(36)34-18-21-7-6-15-32-30(21)38-28-11-5-4-10-27(28)34/h2-17,19H,18H2,1H3,(H,33,35).
What are the key properties of 2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide?
2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide has a molecular weight of 501.54 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide is sourced from PubChem (CID 22099848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).