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

C24H30ClN5O2 — CID 70357673

IUPAC9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCCN(C)CC1CCCCCN1CC(=O)N1c2cc(Cl)ccc2C(=O)Nc2cccnc21
InChIInChI=1S/C24H30ClN5O2/c1-3-28(2)15-18-8-5-4-6-13-29(18)16-22(31)30-21-14-17(25)10-11-19(21)24(32)27-20-9-7-12-26-23(20)30/h7,9-12,14,18H,3-6,8,13,15-16H2,1-2H3,(H,27,32)
InChIKeyDGRMSRLNUQRVEE-UHFFFAOYSA-N
MW455.99 g/mol
LogP4.16
Rot. Bonds5

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

9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 70357673) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID70357673
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCCN(C)CC1CCCCCN1CC(=O)N1c2cc(Cl)ccc2C(=O)Nc2cccnc21
InChIInChI=1S/C24H30ClN5O2/c1-3-28(2)15-18-8-5-4-6-13-29(18)16-22(31)30-21-14-17(25)10-11-19(21)24(32)27-20-9-7-12-26-23(20)30/h7,9-12,14,18H,3-6,8,13,15-16H2,1-2H3,(H,27,32)
InChIKeyDGRMSRLNUQRVEE-UHFFFAOYSA-N
XLogP4.16
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

10-bromo-11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 22156753
11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14374298
11-[2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 19827746
11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70475556
11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70384090
N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 14210031
N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-8-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 19846022
N-[2-[2-(diethylaminomethyl)piperidin-1-yl]ethyl]-7-fluoro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 67935578
11-[(Z)-4-[2-[[cyclohexyl(methyl)amino]methyl]piperidin-1-yl]but-2-enyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 67904576
11-[2-[2-(1-ethylpyrrolidin-2-yl)ethylamino]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
CID 67931471
11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15924290
hydron;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dichloride
CID 24883431

Frequently Asked Questions

What is the IUPAC name of 9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 70357673) is 9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CCN(C)CC1CCCCCN1CC(=O)N1c2cc(Cl)ccc2C(=O)Nc2cccnc21.
What is the InChIKey of 9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is DGRMSRLNUQRVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2/c1-3-28(2)15-18-8-5-4-6-13-29(18)16-22(31)30-21-14-17(25)10-11-19(21)24(32)27-20-9-7-12-26-23(20)30/h7,9-12,14,18H,3-6,8,13,15-16H2,1-2H3,(H,27,32).
What are the key properties of 9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 455.99 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 70357673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).