(2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

C18H19ClN2O2 — CID 92736534

IUPAC(2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESC[C@H]1CC(=O)N(CCOc2ccc(Cl)cc2)c2ccccc2N1
InChIInChI=1S/C18H19ClN2O2/c1-13-12-18(22)21(17-5-3-2-4-16(17)20-13)10-11-23-15-8-6-14(19)7-9-15/h2-9,13,20H,10-12H2,1H3/t13-/m0/s1
InChIKeyVPVOFIVBBACZNX-ZDUSSCGKSA-N
MW330.82 g/mol
LogP3.96
Rot. Bonds4

About (2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

(2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 92736534) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is (2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID92736534
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Name(2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESC[C@H]1CC(=O)N(CCOc2ccc(Cl)cc2)c2ccccc2N1
InChIInChI=1S/C18H19ClN2O2/c1-13-12-18(22)21(17-5-3-2-4-16(17)20-13)10-11-23-15-8-6-14(19)7-9-15/h2-9,13,20H,10-12H2,1H3/t13-/m0/s1
InChIKeyVPVOFIVBBACZNX-ZDUSSCGKSA-N
XLogP3.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 71671010
(2R)-5-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 96571506
2-methyl-5-(3-methylbutyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 20896301
(3R)-1-[2-(4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2,5-dione
CID 98280034
5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 20896316
5-[(4-bromophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 20896304
1-[2-(4-tert-butylphenoxy)ethyl]-3,4-dihydroquinoxalin-2-one
CID 82156906
(3R)-5-[2-(4-chloro-3-methylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 96571523
(3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 126383749
3-[3-(4-chlorophenoxy)propyl]-5-phenylimidazolidine-2,4-dione
CID 84571309
3-[2-(4-chlorophenoxy)ethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 42898078
(7R)-1-[2-(4-chlorophenoxy)ethyl]-7-phenyl-1,4-diazepan-5-one
CID 94547005

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of (2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 92736534) is (2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for (2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for (2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is C[C@H]1CC(=O)N(CCOc2ccc(Cl)cc2)c2ccccc2N1.
What is the InChIKey of (2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is VPVOFIVBBACZNX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c1-13-12-18(22)21(17-5-3-2-4-16(17)20-13)10-11-23-15-8-6-14(19)7-9-15/h2-9,13,20H,10-12H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
(2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 330.82 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-(4-chlorophenoxy)ethyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 92736534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).