3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide

C23H21ClN4O3 — CID 14975995

IUPAC3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILESO=C(CCCc1ccncc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C23H21ClN4O3/c24-18-8-9-21-19(14-18)28(15-17-5-1-2-6-20(17)31-21)23(30)27-26-22(29)7-3-4-16-10-12-25-13-11-16/h1-2,5-6,8-14H,3-4,7,15H2,(H,26,29)(H,27,30)
InChIKeyKSTFGRJPZGFDKX-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.61
Rot. Bonds4

About 3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide

3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (PubChem CID 14975995) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
PubChem CID14975995
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILESO=C(CCCc1ccncc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C23H21ClN4O3/c24-18-8-9-21-19(14-18)28(15-17-5-1-2-6-20(17)31-21)23(30)27-26-22(29)7-3-4-16-10-12-25-13-11-16/h1-2,5-6,8-14H,3-4,7,15H2,(H,26,29)(H,27,30)
InChIKeyKSTFGRJPZGFDKX-UHFFFAOYSA-N
XLogP4.61
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide with MolForge

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Related Compounds

SC 51089
CID 132748
SC-51089 Hydrate
CID 71312004
SC 51089 (free base)
CID 132749
8-chlorodibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 2-[2,2-difluoro-3-hydroxy-1-oxo-3-(2-pyridinyl)propyl]hydrazide
CID 14976003
3-chloro-N'-(2-phenylacetyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
CID 44340402
8-chlorodibenz[b,f][1,41oxazepine-10(11H)-carboxylic acid, 2-[2,2-difluoro-3-hydroxy-1-oxo-3-(2-pyridinyl)propyl]hydrazide, monohydrochloride
CID 45261542
8-chlorodibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 2-[1-oxo-3-(2-pyridinyl)propyl]hydrazide, monohydrochloride
CID 45261552
N-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-2-oxoethyl]-3-pyridin-4-ylpropanamide
CID 10669894
N-(3-chlorophenyl)pyrido[2,3-b][1,4]benzoxazepine-5(6H)-carboxamide
CID 16011652
8-chlorodibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 2-[1-oxo-3-(3-pyridinyl)-2E-propenyl]hydrazide
CID 14975986
8-chlorodibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid, 2-[1-oxo-3-(3-pyridinyl)propyl]hydrazide, monohydrochloride
CID 45261551
8-chlorodibenz[b,f][1,4]oxazepine-10(11H)carboxylic acid, 2-[1-oxo-3-(2-pyridinyl)propyl]hydrazide
CID 14975985

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The IUPAC name of 3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (CID 14975995) is 3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The canonical SMILES for 3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide is O=C(CCCc1ccncc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The InChIKey is KSTFGRJPZGFDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c24-18-8-9-21-19(14-18)28(15-17-5-1-2-6-20(17)31-21)23(30)27-26-22(29)7-3-4-16-10-12-25-13-11-16/h1-2,5-6,8-14H,3-4,7,15H2,(H,26,29)(H,27,30).
What are the key properties of 3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide has a molecular weight of 436.90 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(4-pyridin-4-ylbutanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide is sourced from PubChem (CID 14975995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).