N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide

C28H27ClF2N4O3 — CID 46850409

IUPACN-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESCN1C(=O)[C@H](NC(=O)C(C)(C)NC(=O)c2ccc(F)cc2)CN(Cc2ccccc2Cl)c2ccc(F)cc21
InChIInChI=1S/C28H27ClF2N4O3/c1-28(2,33-25(36)17-8-10-19(30)11-9-17)27(38)32-22-16-35(15-18-6-4-5-7-21(18)29)23-13-12-20(31)14-24(23)34(3)26(22)37/h4-14,22H,15-16H2,1-3H3,(H,32,38)(H,33,36)/t22-/m1/s1
InChIKeyXZGHXOWSJZYUBR-JOCHJYFZSA-N
MW541.00 g/mol
LogP4.29
Rot. Bonds6

About N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide

N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide (PubChem CID 46850409) has the molecular formula C28H27ClF2N4O3 and a molecular weight of 541.00 g/mol. Its IUPAC name is N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide
PubChem CID46850409
Molecular FormulaC28H27ClF2N4O3
Molecular Weight541.00 g/mol
Exact Mass540.17
IUPAC NameN-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESCN1C(=O)[C@H](NC(=O)C(C)(C)NC(=O)c2ccc(F)cc2)CN(Cc2ccccc2Cl)c2ccc(F)cc21
InChIInChI=1S/C28H27ClF2N4O3/c1-28(2,33-25(36)17-8-10-19(30)11-9-17)27(38)32-22-16-35(15-18-6-4-5-7-21(18)29)23-13-12-20(31)14-24(23)34(3)26(22)37/h4-14,22H,15-16H2,1-3H3,(H,32,38)(H,33,36)/t22-/m1/s1
InChIKeyXZGHXOWSJZYUBR-JOCHJYFZSA-N
XLogP4.29
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.00
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide (CID 46850409) is N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide is CN1C(=O)[C@H](NC(=O)C(C)(C)NC(=O)c2ccc(F)cc2)CN(Cc2ccccc2Cl)c2ccc(F)cc21.
What is the InChIKey of N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide?
The InChIKey is XZGHXOWSJZYUBR-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27ClF2N4O3/c1-28(2,33-25(36)17-8-10-19(30)11-9-17)27(38)32-22-16-35(15-18-6-4-5-7-21(18)29)23-13-12-20(31)14-24(23)34(3)26(22)37/h4-14,22H,15-16H2,1-3H3,(H,32,38)(H,33,36)/t22-/m1/s1.
What are the key properties of N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide?
N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide has a molecular weight of 541.00 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3R)-1-[(2-chlorophenyl)methyl]-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 46850409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).