3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane

C25H27N3O2 — CID 143109459

IUPAC3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
SMILESCC.COc1ccc(CN2C(=O)C(N)N=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C23H21N3O2.C2H6/c1-28-18-13-11-16(12-14-18)15-26-20-10-6-5-9-19(20)21(25-22(24)23(26)27)17-7-3-2-4-8-17;1-2/h2-14,22H,15,24H2,1H3;1-2H3
InChIKeyNFYCTFKYCFQDGR-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.39
Rot. Bonds4

About 3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane

3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane (PubChem CID 143109459) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane.

Molecular Properties

Compound Name3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
PubChem CID143109459
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
SMILESCC.COc1ccc(CN2C(=O)C(N)N=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C23H21N3O2.C2H6/c1-28-18-13-11-16(12-14-18)15-26-20-10-6-5-9-19(20)21(25-22(24)23(26)27)17-7-3-2-4-8-17;1-2/h2-14,22H,15,24H2,1H3;1-2H3
InChIKeyNFYCTFKYCFQDGR-UHFFFAOYSA-N
XLogP4.39
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane with MolForge

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Related Compounds

3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 58176439
3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 147831940
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
(7R)-7-amino-5-[(4-methoxyphenyl)methyl]-7H-benzo[d][1]benzazepin-6-one
CID 69040290
methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate
CID 126497909
(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 10548072
[1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea
CID 167158940
3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
CID 10589821
3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]-3H-quinoxalin-2-one
CID 70055125
tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate
CID 67658000
5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
CID 143595771
3-amino-5-(2-fluorophenyl)-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 19081210

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane?
The IUPAC name of 3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane (CID 143109459) is 3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane.
What is the SMILES notation for 3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane?
The canonical SMILES for 3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane is CC.COc1ccc(CN2C(=O)C(N)N=C(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane?
The InChIKey is NFYCTFKYCFQDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2.C2H6/c1-28-18-13-11-16(12-14-18)15-26-20-10-6-5-9-19(20)21(25-22(24)23(26)27)17-7-3-2-4-8-17;1-2/h2-14,22H,15,24H2,1H3;1-2H3.
What are the key properties of 3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane?
3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane has a molecular weight of 401.51 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane is sourced from PubChem (CID 143109459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).