2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline

C20H28N4 — CID 95556468

IUPAC2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline
SMILESCC(C)[C@H]1CN(c2cnc3ccccc3n2)CCCN1CC1CC1
InChIInChI=1S/C20H28N4/c1-15(2)19-14-24(11-5-10-23(19)13-16-8-9-16)20-12-21-17-6-3-4-7-18(17)22-20/h3-4,6-7,12,15-16,19H,5,8-11,13-14H2,1-2H3/t19-/m1/s1
InChIKeyUBNQHWFKLNNGCV-LJQANCHMSA-N
MW324.47 g/mol
LogP3.58
Rot. Bonds4

About 2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline

2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline (PubChem CID 95556468) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline.

Molecular Properties

Compound Name2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline
PubChem CID95556468
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline
SMILESCC(C)[C@H]1CN(c2cnc3ccccc3n2)CCCN1CC1CC1
InChIInChI=1S/C20H28N4/c1-15(2)19-14-24(11-5-10-23(19)13-16-8-9-16)20-12-21-17-6-3-4-7-18(17)22-20/h3-4,6-7,12,15-16,19H,5,8-11,13-14H2,1-2H3/t19-/m1/s1
InChIKeyUBNQHWFKLNNGCV-LJQANCHMSA-N
XLogP3.58
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline 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 2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline?
The IUPAC name of 2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline (CID 95556468) is 2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline.
What is the SMILES notation for 2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline?
The canonical SMILES for 2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline is CC(C)[C@H]1CN(c2cnc3ccccc3n2)CCCN1CC1CC1.
What is the InChIKey of 2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline?
The InChIKey is UBNQHWFKLNNGCV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H28N4/c1-15(2)19-14-24(11-5-10-23(19)13-16-8-9-16)20-12-21-17-6-3-4-7-18(17)22-20/h3-4,6-7,12,15-16,19H,5,8-11,13-14H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline?
2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline has a molecular weight of 324.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]quinoxaline is sourced from PubChem (CID 95556468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).