(1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C21H30N4O2 — CID 72876592

IUPAC(1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1ccccc1N1CCCN(C(=O)CN2C[C@@H]3CC[C@H](CC2=O)N3)CC1
InChIInChI=1S/C21H30N4O2/c1-16-5-2-3-6-19(16)23-9-4-10-24(12-11-23)21(27)15-25-14-18-8-7-17(22-18)13-20(25)26/h2-3,5-6,17-18,22H,4,7-15H2,1H3/t17-,18+/m1/s1
InChIKeyHEWBYTALICXOKH-MSOLQXFVSA-N
MW370.50 g/mol
LogP1.39
Rot. Bonds3

About (1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 72876592) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID72876592
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1ccccc1N1CCCN(C(=O)CN2C[C@@H]3CC[C@H](CC2=O)N3)CC1
InChIInChI=1S/C21H30N4O2/c1-16-5-2-3-6-19(16)23-9-4-10-24(12-11-23)21(27)15-25-14-18-8-7-17(22-18)13-20(25)26/h2-3,5-6,17-18,22H,4,7-15H2,1H3/t17-,18+/m1/s1
InChIKeyHEWBYTALICXOKH-MSOLQXFVSA-N
XLogP1.39
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one with MolForge

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Related Compounds

1-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 14615409
5-methyl-1-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 70783415
1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one
CID 70711022
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
(4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 96576029
1-(4-cyclopentylpiperazin-1-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 57442352
2-(4-cyclohexylpiperazin-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 134483239
6-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 70763117
(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97132856
1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 97128511
5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 70705404
1-cyclopropyl-4-[4-(2-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 121449078

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 72876592) is (1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is Cc1ccccc1N1CCCN(C(=O)CN2C[C@@H]3CC[C@H](CC2=O)N3)CC1.
What is the InChIKey of (1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is HEWBYTALICXOKH-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-16-5-2-3-6-19(16)23-9-4-10-24(12-11-23)21(27)15-25-14-18-8-7-17(22-18)13-20(25)26/h2-3,5-6,17-18,22H,4,7-15H2,1H3/t17-,18+/m1/s1.
What are the key properties of (1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 370.50 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 72876592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).