(3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one

C19H30N6O — CID 95861433

IUPAC(3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1Nc1ncnc2c1CCN(C1CCNCC1)CC2
InChIInChI=1S/C19H30N6O/c26-19-17(3-1-2-8-21-19)24-18-15-6-11-25(14-4-9-20-10-5-14)12-7-16(15)22-13-23-18/h13-14,17,20H,1-12H2,(H,21,26)(H,22,23,24)/t17-/m0/s1
InChIKeySFVUSGNOCBTVGA-KRWDZBQOSA-N
MW358.49 g/mol
LogP0.71
Rot. Bonds3

About (3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one

(3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one (PubChem CID 95861433) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is (3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one
PubChem CID95861433
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name(3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1Nc1ncnc2c1CCN(C1CCNCC1)CC2
InChIInChI=1S/C19H30N6O/c26-19-17(3-1-2-8-21-19)24-18-15-6-11-25(14-4-9-20-10-5-14)12-7-16(15)22-13-23-18/h13-14,17,20H,1-12H2,(H,21,26)(H,22,23,24)/t17-/m0/s1
InChIKeySFVUSGNOCBTVGA-KRWDZBQOSA-N
XLogP0.71
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one?
The IUPAC name of (3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one (CID 95861433) is (3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one.
What is the SMILES notation for (3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one?
The canonical SMILES for (3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one is O=C1NCCCC[C@@H]1Nc1ncnc2c1CCN(C1CCNCC1)CC2.
What is the InChIKey of (3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one?
The InChIKey is SFVUSGNOCBTVGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30N6O/c26-19-17(3-1-2-8-21-19)24-18-15-6-11-25(14-4-9-20-10-5-14)12-7-16(15)22-13-23-18/h13-14,17,20H,1-12H2,(H,21,26)(H,22,23,24)/t17-/m0/s1.
What are the key properties of (3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one?
(3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one has a molecular weight of 358.49 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)amino]azepan-2-one is sourced from PubChem (CID 95861433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).