(9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one

C20H25N3O — CID 155524100

IUPAC(9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one
SMILESO=C1CCn2cc(-c3ccccc3)nc2[C@H](CC2CCCCC2)N1
InChIInChI=1S/C20H25N3O/c24-19-11-12-23-14-18(16-9-5-2-6-10-16)22-20(23)17(21-19)13-15-7-3-1-4-8-15/h2,5-6,9-10,14-15,17H,1,3-4,7-8,11-13H2,(H,21,24)/t17-/m0/s1
InChIKeyKRSTWDNPODDYAS-KRWDZBQOSA-N
MW323.44 g/mol
LogP4.08
Rot. Bonds3

About (9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one

(9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one (PubChem CID 155524100) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one.

Molecular Properties

Compound Name(9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one
PubChem CID155524100
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one
SMILESO=C1CCn2cc(-c3ccccc3)nc2[C@H](CC2CCCCC2)N1
InChIInChI=1S/C20H25N3O/c24-19-11-12-23-14-18(16-9-5-2-6-10-16)22-20(23)17(21-19)13-15-7-3-1-4-8-15/h2,5-6,9-10,14-15,17H,1,3-4,7-8,11-13H2,(H,21,24)/t17-/m0/s1
InChIKeyKRSTWDNPODDYAS-KRWDZBQOSA-N
XLogP4.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one?
The IUPAC name of (9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one (CID 155524100) is (9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one.
What is the SMILES notation for (9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one?
The canonical SMILES for (9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one is O=C1CCn2cc(-c3ccccc3)nc2[C@H](CC2CCCCC2)N1.
What is the InChIKey of (9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one?
The InChIKey is KRSTWDNPODDYAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O/c24-19-11-12-23-14-18(16-9-5-2-6-10-16)22-20(23)17(21-19)13-15-7-3-1-4-8-15/h2,5-6,9-10,14-15,17H,1,3-4,7-8,11-13H2,(H,21,24)/t17-/m0/s1.
What are the key properties of (9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one?
(9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one has a molecular weight of 323.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(cyclohexylmethyl)-2-phenyl-5,6,8,9-tetrahydroimidazo[1,2-a][1,4]diazepin-7-one is sourced from PubChem (CID 155524100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).