11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one

C25H31N5O2 — CID 54275556

IUPAC11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2N(C(=O)N2CCCCC(CCN3CCCC3)C2)c2ncccc21
InChIInChI=1S/C25H31N5O2/c31-24-20-9-7-13-26-23(20)30(22-11-2-1-10-21(22)27-24)25(32)29-16-4-3-8-19(18-29)12-17-28-14-5-6-15-28/h1-2,7,9-11,13,19H,3-6,8,12,14-18H2,(H,27,31)
InChIKeyRNEBZSHTRCPZDY-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.49
Rot. Bonds3

About 11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one

11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one (PubChem CID 54275556) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
PubChem CID54275556
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2N(C(=O)N2CCCCC(CCN3CCCC3)C2)c2ncccc21
InChIInChI=1S/C25H31N5O2/c31-24-20-9-7-13-26-23(20)30(22-11-2-1-10-21(22)27-24)25(32)29-16-4-3-8-19(18-29)12-17-28-14-5-6-15-28/h1-2,7,9-11,13,19H,3-6,8,12,14-18H2,(H,27,31)
InChIKeyRNEBZSHTRCPZDY-UHFFFAOYSA-N
XLogP4.49
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 23048776
11-[3-[3-(dimethylamino)propyl]piperidine-1-carbonyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14369633
11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15925629
11-[2-[3-(3-piperidin-1-ylpropyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14374306
11-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl)-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 19801684
11-(7-ethyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 15107509
11-[6-(azepan-2-yl)hexanoyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 70384038
1,3-dimethyl-10-[3-(4-piperidin-1-ylbutyl)piperidine-1-carbonyl]-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one
CID 23048779
11-[2-[2-[3-(diethylamino)propyl-methylamino]ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 15057340
11-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one;dihydrochloride
CID 70383566
2-[3-[3-(diethylamino)propyl]piperidine-1-carbonyl]-6-methyl-2,5,6,9,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-8-one
CID 23048781
11-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15106905

Frequently Asked Questions

What is the IUPAC name of 11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
The IUPAC name of 11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one (CID 54275556) is 11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one.
What is the SMILES notation for 11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
The canonical SMILES for 11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one is O=C1Nc2ccccc2N(C(=O)N2CCCCC(CCN3CCCC3)C2)c2ncccc21.
What is the InChIKey of 11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
The InChIKey is RNEBZSHTRCPZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c31-24-20-9-7-13-26-23(20)30(22-11-2-1-10-21(22)27-24)25(32)29-16-4-3-8-19(18-29)12-17-28-14-5-6-15-28/h1-2,7,9-11,13,19H,3-6,8,12,14-18H2,(H,27,31).
What are the key properties of 11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one?
11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one has a molecular weight of 433.56 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(2-pyrrolidin-1-ylethyl)azepane-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one is sourced from PubChem (CID 54275556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).