(3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one

C22H36N4O — CID 95445373

IUPAC(3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(Cc2cncn2C2CCCCC2)CCC(=O)N1CC1CC1
InChIInChI=1S/C22H36N4O/c1-17(2)21-15-24(11-10-22(27)25(21)13-18-8-9-18)14-20-12-23-16-26(20)19-6-4-3-5-7-19/h12,16-19,21H,3-11,13-15H2,1-2H3/t21-/m1/s1
InChIKeyVNRHBPCIIMKWTK-OAQYLSRUSA-N
MW372.56 g/mol
LogP3.86
Rot. Bonds6

About (3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one

(3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95445373) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is (3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95445373
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name(3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(Cc2cncn2C2CCCCC2)CCC(=O)N1CC1CC1
InChIInChI=1S/C22H36N4O/c1-17(2)21-15-24(11-10-22(27)25(21)13-18-8-9-18)14-20-12-23-16-26(20)19-6-4-3-5-7-19/h12,16-19,21H,3-11,13-15H2,1-2H3/t21-/m1/s1
InChIKeyVNRHBPCIIMKWTK-OAQYLSRUSA-N
XLogP3.86
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95445373) is (3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@H]1CN(Cc2cncn2C2CCCCC2)CCC(=O)N1CC1CC1.
What is the InChIKey of (3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is VNRHBPCIIMKWTK-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H36N4O/c1-17(2)21-15-24(11-10-22(27)25(21)13-18-8-9-18)14-20-12-23-16-26(20)19-6-4-3-5-7-19/h12,16-19,21H,3-11,13-15H2,1-2H3/t21-/m1/s1.
What are the key properties of (3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 372.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-cyclohexylimidazol-4-yl)methyl]-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95445373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).