11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C24H29ClN4O2 — CID 70384090

IUPAC11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2N(C(=O)CCCCCN2CCCCCC2)c2cc(Cl)ccc21
InChIInChI=1S/C24H29ClN4O2/c25-18-11-12-19-21(17-18)29(23-20(27-24(19)31)9-8-13-26-23)22(30)10-4-3-7-16-28-14-5-1-2-6-15-28/h8-9,11-13,17H,1-7,10,14-16H2,(H,27,31)
InChIKeyLMEUHMUYVRCSNT-UHFFFAOYSA-N
MW440.98 g/mol
LogP5.40
Rot. Bonds6

About 11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 70384090) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID70384090
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC Name11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2N(C(=O)CCCCCN2CCCCCC2)c2cc(Cl)ccc21
InChIInChI=1S/C24H29ClN4O2/c25-18-11-12-19-21(17-18)29(23-20(27-24(19)31)9-8-13-26-23)22(30)10-4-3-7-16-28-14-5-1-2-6-15-28/h8-9,11-13,17H,1-7,10,14-16H2,(H,27,31)
InChIKeyLMEUHMUYVRCSNT-UHFFFAOYSA-N
XLogP5.40
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

11-(2-(2-((Diethylamino)methyl)-1-piperidinyl)acetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one
CID 107867
Pirenzepine
CID 4848
Pirenzepine Hydrochloride
CID 71405
11-(Chloroacetyl)-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one
CID 120053
AQ-RA 741
CID 129989
Bibn 99
CID 132712
N-(5-chloropyridin-2-yl)-5-methyl-2-[4-(N-methylethanimidamido)benzamido]benzamide
CID 53374963
5,11-Dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one
CID 70169
AF-DX-384
CID 119357
N11-Ethyl-N5-methyl-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one
CID 453351
N5,N11-Diethyl-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one
CID 453352
N5,N11-Diethyl-10-methyl-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one
CID 453354

Frequently Asked Questions

What is the IUPAC name of 11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 70384090) is 11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is O=C1Nc2cccnc2N(C(=O)CCCCCN2CCCCCC2)c2cc(Cl)ccc21.
What is the InChIKey of 11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is LMEUHMUYVRCSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c25-18-11-12-19-21(17-18)29(23-20(27-24(19)31)9-8-13-26-23)22(30)10-4-3-7-16-28-14-5-1-2-6-15-28/h8-9,11-13,17H,1-7,10,14-16H2,(H,27,31).
What are the key properties of 11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 440.98 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 70384090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).