5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide

C30H27N5O3 — CID 130248254

IUPAC5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide
SMILESNNC(=O)c1ccc2c(c1)CCN(C(=O)c1cccc(N3CCOc4ccccc4C3)n1)c1ccccc1-2
InChIInChI=1S/C30H27N5O3/c31-33-29(36)21-12-13-23-20(18-21)14-15-35(26-9-3-2-7-24(23)26)30(37)25-8-5-11-28(32-25)34-16-17-38-27-10-4-1-6-22(27)19-34/h1-13,18H,14-17,19,31H2,(H,33,36)
InChIKeyXFUGRVVRRVYDMQ-UHFFFAOYSA-N
MW505.58 g/mol
LogP3.95
Rot. Bonds3

About 5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide

5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide (PubChem CID 130248254) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide.

Molecular Properties

Compound Name5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide
PubChem CID130248254
Molecular FormulaC30H27N5O3
Molecular Weight505.58 g/mol
Exact Mass505.21
IUPAC Name5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide
SMILESNNC(=O)c1ccc2c(c1)CCN(C(=O)c1cccc(N3CCOc4ccccc4C3)n1)c1ccccc1-2
InChIInChI=1S/C30H27N5O3/c31-33-29(36)21-12-13-23-20(18-21)14-15-35(26-9-3-2-7-24(23)26)30(37)25-8-5-11-28(32-25)34-16-17-38-27-10-4-1-6-22(27)19-34/h1-13,18H,14-17,19,31H2,(H,33,36)
InChIKeyXFUGRVVRRVYDMQ-UHFFFAOYSA-N
XLogP3.95
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide with MolForge

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Related Compounds

1-cyclopropylsulfanyl-3-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]urea
CID 167045409
6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-N-pyridin-2-yl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248436
3-[2-[6-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-oxoethyl]-1H-pyridin-2-one
CID 158744576
N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248085
(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]methanone
CID 167045589
3,4-dihydro-2H-quinolin-1-yl-(6-morpholin-4-yl-2-pyridinyl)methanone
CID 84573879
4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide
CID 63356618
4-(6-chloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 55214156
[6-(azepan-1-yl)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 84573748
[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidin-2-yl]hydrazine
CID 80913681
3,4-dihydro-2H-quinolin-1-yl-(6-piperidin-1-yl-2-pyridinyl)methanone
CID 84573646
5-(6-bromopyridine-2-carbonyl)-N-cyclopropyl-6,7-dihydrobenzo[d][1]benzazepine-10-carboxamide
CID 130249036

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide?
The IUPAC name of 5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide (CID 130248254) is 5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide.
What is the SMILES notation for 5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide?
The canonical SMILES for 5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide is NNC(=O)c1ccc2c(c1)CCN(C(=O)c1cccc(N3CCOc4ccccc4C3)n1)c1ccccc1-2.
What is the InChIKey of 5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide?
The InChIKey is XFUGRVVRRVYDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/c31-33-29(36)21-12-13-23-20(18-21)14-15-35(26-9-3-2-7-24(23)26)30(37)25-8-5-11-28(32-25)34-16-17-38-27-10-4-1-6-22(27)19-34/h1-13,18H,14-17,19,31H2,(H,33,36).
What are the key properties of 5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide?
5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide has a molecular weight of 505.58 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-6,7-dihydrobenzo[d][1]benzazepine-9-carbohydrazide is sourced from PubChem (CID 130248254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).