N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide

C30H21N3O3S — CID 22099547

IUPACN-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccnc3Oc3ccccc32)cc1)c1ccccc1-c1ccsc1
InChIInChI=1S/C30H21N3O3S/c34-28(25-8-2-1-7-24(25)22-15-17-37-19-22)32-23-13-11-20(12-14-23)30(35)33-18-21-6-5-16-31-29(21)36-27-10-4-3-9-26(27)33/h1-17,19H,18H2,(H,32,34)
InChIKeyDFRRPEQFHRPMOK-UHFFFAOYSA-N
MW503.58 g/mol
LogP7.02
Rot. Bonds4

About N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide

N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide (PubChem CID 22099547) has the molecular formula C30H21N3O3S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide
PubChem CID22099547
Molecular FormulaC30H21N3O3S
Molecular Weight503.58 g/mol
Exact Mass503.13
IUPAC NameN-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccnc3Oc3ccccc32)cc1)c1ccccc1-c1ccsc1
InChIInChI=1S/C30H21N3O3S/c34-28(25-8-2-1-7-24(25)22-15-17-37-19-22)32-23-13-11-20(12-14-23)30(35)33-18-21-6-5-16-31-29(21)36-27-10-4-3-9-26(27)33/h1-17,19H,18H2,(H,32,34)
InChIKeyDFRRPEQFHRPMOK-UHFFFAOYSA-N
XLogP7.02
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(furan-3-yl)-N-[3-methyl-4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]benzamide
CID 22099848
N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-pyridin-3-ylbenzamide
CID 22099999
2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide
CID 86751686
N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide
CID 22099721
N-[4-(6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)-3-methylphenyl]-2-pyridin-3-ylbenzamide
CID 22099878
N-[4-(8-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide
CID 67624740
N-[4-[(3aS)-2-oxo-1,3,3a,4-tetrahydropyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 20651247
N-[4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 15308000
N-[5-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-pyridin-4-ylbenzamide
CID 22099803
2-[2-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 22405102
[(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate
CID 70246291
N-[4-[(3aR)-2-chloro-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
CID 70242260

Frequently Asked Questions

What is the IUPAC name of N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide (CID 22099547) is N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide is O=C(Nc1ccc(C(=O)N2Cc3cccnc3Oc3ccccc32)cc1)c1ccccc1-c1ccsc1.
What is the InChIKey of N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide?
The InChIKey is DFRRPEQFHRPMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O3S/c34-28(25-8-2-1-7-24(25)22-15-17-37-19-22)32-23-13-11-20(12-14-23)30(35)33-18-21-6-5-16-31-29(21)36-27-10-4-3-9-26(27)33/h1-17,19H,18H2,(H,32,34).
What are the key properties of N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide?
N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide has a molecular weight of 503.58 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide is sourced from PubChem (CID 22099547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).