6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile

C24H29N5O2 — CID 22003974

IUPAC6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N2CCc3ccccc3CC2)ncn(CCCN2CCCCCC2=O)c1=O
InChIInChI=1S/C24H29N5O2/c25-17-21-23(28-15-10-19-7-3-4-8-20(19)11-16-28)26-18-29(24(21)31)14-6-13-27-12-5-1-2-9-22(27)30/h3-4,7-8,18H,1-2,5-6,9-16H2
InChIKeyTZNQDEHNAXCCQV-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.51
Rot. Bonds5

About 6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile

6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (PubChem CID 22003974) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
PubChem CID22003974
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N2CCc3ccccc3CC2)ncn(CCCN2CCCCCC2=O)c1=O
InChIInChI=1S/C24H29N5O2/c25-17-21-23(28-15-10-19-7-3-4-8-20(19)11-16-28)26-18-29(24(21)31)14-6-13-27-12-5-1-2-9-22(27)30/h3-4,7-8,18H,1-2,5-6,9-16H2
InChIKeyTZNQDEHNAXCCQV-UHFFFAOYSA-N
XLogP2.51
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 15888144
5-(2-oxopiperidin-1-yl)pentanenitrile
CID 11412726
3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile
CID 43289123
1-(3-chloropropyl)azepan-2-one
CID 14811847
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidin-2-one
CID 10358464
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
1-(2-phenoxyethyl)azepan-2-one
CID 10513813
2-[ethyl(prop-2-enyl)amino]-6-oxo-1-prop-2-enyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22003977
1-(2-methylphenyl)-5-[(2-oxopiperidin-1-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 86786360
1-[3-(2-oxoazepan-1-yl)propyl]-3-(pyridin-2-ylmethyl)urea
CID 134061158
4-cyano-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 39959545
2-[[5-cyano-2-hydroxy-4-methyl-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-pyridinyl]methylideneamino]benzamide
CID 135653601

Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile (CID 22003974) is 6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is N#Cc1c(N2CCc3ccccc3CC2)ncn(CCCN2CCCCCC2=O)c1=O.
What is the InChIKey of 6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
The InChIKey is TZNQDEHNAXCCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c25-17-21-23(28-15-10-19-7-3-4-8-20(19)11-16-28)26-18-29(24(21)31)14-6-13-27-12-5-1-2-9-22(27)30/h3-4,7-8,18H,1-2,5-6,9-16H2.
What are the key properties of 6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile?
6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile has a molecular weight of 419.53 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-[3-(2-oxoazepan-1-yl)propyl]-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 22003974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).