1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one

C27H35N3O2 — CID 174444052

IUPAC1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one
SMILESCCCCC(O)C(CC1CC1)C(=O)[C@@H]1CN(N)c2ccc(C)cc2C(c2ccccc2)=N1
InChIInChI=1S/C27H35N3O2/c1-3-4-10-25(31)22(16-19-12-13-19)27(32)23-17-30(28)24-14-11-18(2)15-21(24)26(29-23)20-8-6-5-7-9-20/h5-9,11,14-15,19,22-23,25,31H,3-4,10,12-13,16-17,28H2,1-2H3/t22?,23-,25?/m0/s1
InChIKeyFFDMFOCVKUQGEC-KJXWVISYSA-N
MW433.60 g/mol
LogP4.43
Rot. Bonds9

About 1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one

1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one (PubChem CID 174444052) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one.

Molecular Properties

Compound Name1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one
PubChem CID174444052
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one
SMILESCCCCC(O)C(CC1CC1)C(=O)[C@@H]1CN(N)c2ccc(C)cc2C(c2ccccc2)=N1
InChIInChI=1S/C27H35N3O2/c1-3-4-10-25(31)22(16-19-12-13-19)27(32)23-17-30(28)24-14-11-18(2)15-21(24)26(29-23)20-8-6-5-7-9-20/h5-9,11,14-15,19,22-23,25,31H,3-4,10,12-13,16-17,28H2,1-2H3/t22?,23-,25?/m0/s1
InChIKeyFFDMFOCVKUQGEC-KJXWVISYSA-N
XLogP4.43
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide
CID 68948595
1-[(3S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,5-difluorophenyl)methyl]-3-hydroxyheptan-1-one
CID 175238386
2-[(4S)-1,8-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;propan-2-one
CID 158135665
(2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 18346736
3-amino-1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 142254857
3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one
CID 90736807
2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide
CID 68943052
2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide
CID 68947715
(2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide
CID 69092268
ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate
CID 169180853
2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl]heptanamide
CID 68947000
(2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide
CID 154430917

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one?
The IUPAC name of 1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one (CID 174444052) is 1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one.
What is the SMILES notation for 1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one?
The canonical SMILES for 1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one is CCCCC(O)C(CC1CC1)C(=O)[C@@H]1CN(N)c2ccc(C)cc2C(c2ccccc2)=N1.
What is the InChIKey of 1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one?
The InChIKey is FFDMFOCVKUQGEC-KJXWVISYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-3-4-10-25(31)22(16-19-12-13-19)27(32)23-17-30(28)24-14-11-18(2)15-21(24)26(29-23)20-8-6-5-7-9-20/h5-9,11,14-15,19,22-23,25,31H,3-4,10,12-13,16-17,28H2,1-2H3/t22?,23-,25?/m0/s1.
What are the key properties of 1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one?
1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one has a molecular weight of 433.60 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one is sourced from PubChem (CID 174444052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).