N-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide

C27H28F4N6O4 — CID 154444516

IUPACN-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide
SMILESCN1C(=O)[C@H](NC(=O)C(C)(C)NC(=O)Cc2nccn2C)CN(c2ccc(OC(F)(F)F)cc2)c2ccc(F)cc21
InChIInChI=1S/C27H28F4N6O4/c1-26(2,34-23(38)14-22-32-11-12-35(22)3)25(40)33-19-15-37(17-6-8-18(9-7-17)41-27(29,30)31)20-10-5-16(28)13-21(20)36(4)24(19)39/h5-13,19H,14-15H2,1-4H3,(H,33,40)(H,34,38)/t19-/m1/s1
InChIKeyXHXBEHZHWMJIJI-LJQANCHMSA-N
MW576.55 g/mol
LogP3.19
Rot. Bonds7

About N-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide

N-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide (PubChem CID 154444516) has the molecular formula C27H28F4N6O4 and a molecular weight of 576.55 g/mol. Its IUPAC name is N-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide
PubChem CID154444516
Molecular FormulaC27H28F4N6O4
Molecular Weight576.55 g/mol
Exact Mass576.21
IUPAC NameN-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide
SMILESCN1C(=O)[C@H](NC(=O)C(C)(C)NC(=O)Cc2nccn2C)CN(c2ccc(OC(F)(F)F)cc2)c2ccc(F)cc21
InChIInChI=1S/C27H28F4N6O4/c1-26(2,34-23(38)14-22-32-11-12-35(22)3)25(40)33-19-15-37(17-6-8-18(9-7-17)41-27(29,30)31)20-10-5-16(28)13-21(20)36(4)24(19)39/h5-13,19H,14-15H2,1-4H3,(H,33,40)(H,34,38)/t19-/m1/s1
InChIKeyXHXBEHZHWMJIJI-LJQANCHMSA-N
XLogP3.19
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide?
The IUPAC name of N-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide (CID 154444516) is N-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide?
The canonical SMILES for N-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide is CN1C(=O)[C@H](NC(=O)C(C)(C)NC(=O)Cc2nccn2C)CN(c2ccc(OC(F)(F)F)cc2)c2ccc(F)cc21.
What is the InChIKey of N-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide?
The InChIKey is XHXBEHZHWMJIJI-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28F4N6O4/c1-26(2,34-23(38)14-22-32-11-12-35(22)3)25(40)33-19-15-37(17-6-8-18(9-7-17)41-27(29,30)31)20-10-5-16(28)13-21(20)36(4)24(19)39/h5-13,19H,14-15H2,1-4H3,(H,33,40)(H,34,38)/t19-/m1/s1.
What are the key properties of N-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide?
N-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide has a molecular weight of 576.55 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-7-fluoro-5-methyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methyl-2-[[2-(1-methylimidazol-2-yl)acetyl]amino]propanamide is sourced from PubChem (CID 154444516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).