N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide

C27H26F2N4O2 — CID 174424244

IUPACN-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide
SMILESCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)C1N=C(c2ccccc2)c2ccccc2N(C)[C@@H]1N
InChIInChI=1S/C27H26F2N4O2/c1-16(31-23(34)14-17-12-19(28)15-20(29)13-17)26(35)25-27(30)33(2)22-11-7-6-10-21(22)24(32-25)18-8-4-3-5-9-18/h3-13,15-16,25,27H,14,30H2,1-2H3,(H,31,34)/t16?,25?,27-/m0/s1
InChIKeyBJIDXWWIFSPLPW-HKJFJCDVSA-N
MW476.53 g/mol
LogP3.22
Rot. Bonds6

About N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide

N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide (PubChem CID 174424244) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide
PubChem CID174424244
Molecular FormulaC27H26F2N4O2
Molecular Weight476.53 g/mol
Exact Mass476.20
IUPAC NameN-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide
SMILESCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)C1N=C(c2ccccc2)c2ccccc2N(C)[C@@H]1N
InChIInChI=1S/C27H26F2N4O2/c1-16(31-23(34)14-17-12-19(28)15-20(29)13-17)26(35)25-27(30)33(2)22-11-7-6-10-21(22)24(32-25)18-8-4-3-5-9-18/h3-13,15-16,25,27H,14,30H2,1-2H3,(H,31,34)/t16?,25?,27-/m0/s1
InChIKeyBJIDXWWIFSPLPW-HKJFJCDVSA-N
XLogP3.22
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-propan-2-yloxyacetamide
CID 174416405
N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]hexanamide
CID 174402680
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 67497396
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
(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984504
N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(3,4,5-trifluorophenyl)acetyl]amino]propanamide
CID 174415745
N-[(3S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-[[2-(2,4,5-trifluorophenyl)acetyl]amino]propanamide
CID 174415702
(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10051253
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic acid
CID 58627720
1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide
CID 10119823
(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide
CID 22984534
(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 70144574

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide?
The IUPAC name of N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide (CID 174424244) is N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide.
What is the SMILES notation for N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide?
The canonical SMILES for N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide is CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)C1N=C(c2ccccc2)c2ccccc2N(C)[C@@H]1N.
What is the InChIKey of N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide?
The InChIKey is BJIDXWWIFSPLPW-HKJFJCDVSA-N. The full InChI is InChI=1S/C27H26F2N4O2/c1-16(31-23(34)14-17-12-19(28)15-20(29)13-17)26(35)25-27(30)33(2)22-11-7-6-10-21(22)24(32-25)18-8-4-3-5-9-18/h3-13,15-16,25,27H,14,30H2,1-2H3,(H,31,34)/t16?,25?,27-/m0/s1.
What are the key properties of N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide?
N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide has a molecular weight of 476.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-2-amino-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-1-oxopropan-2-yl]-2-(3,5-difluorophenyl)acetamide is sourced from PubChem (CID 174424244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).