(2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide

C35H28F3N3O3 — CID 70018601

IUPAC(2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESCN1C(=O)C(NC(=O)[C@H](Cc2ccc(F)c(F)c2)c2ccc(F)cc2)N=C(c2ccc3c(c2)C(=O)CCC3)c2ccccc21
InChIInChI=1S/C35H28F3N3O3/c1-41-30-7-3-2-6-25(30)32(23-11-10-21-5-4-8-31(42)26(21)19-23)39-33(35(41)44)40-34(43)27(22-12-14-24(36)15-13-22)17-20-9-16-28(37)29(38)18-20/h2-3,6-7,9-16,18-19,27,33H,4-5,8,17H2,1H3,(H,40,43)/t27-,33?/m1/s1
InChIKeyFZXSNWBLBNJUTK-KOBZZRQBSA-N
MW595.62 g/mol
LogP5.91
Rot. Bonds6

About (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide

(2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 70018601) has the molecular formula C35H28F3N3O3 and a molecular weight of 595.62 g/mol. Its IUPAC name is (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID70018601
Molecular FormulaC35H28F3N3O3
Molecular Weight595.62 g/mol
Exact Mass595.21
IUPAC Name(2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESCN1C(=O)C(NC(=O)[C@H](Cc2ccc(F)c(F)c2)c2ccc(F)cc2)N=C(c2ccc3c(c2)C(=O)CCC3)c2ccccc21
InChIInChI=1S/C35H28F3N3O3/c1-41-30-7-3-2-6-25(30)32(23-11-10-21-5-4-8-31(42)26(21)19-23)39-33(35(41)44)40-34(43)27(22-12-14-24(36)15-13-22)17-20-9-16-28(37)29(38)18-20/h2-3,6-7,9-16,18-19,27,33H,4-5,8,17H2,1H3,(H,40,43)/t27-,33?/m1/s1
InChIKeyFZXSNWBLBNJUTK-KOBZZRQBSA-N
XLogP5.91
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide (CID 70018601) is (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide is CN1C(=O)C(NC(=O)[C@H](Cc2ccc(F)c(F)c2)c2ccc(F)cc2)N=C(c2ccc3c(c2)C(=O)CCC3)c2ccccc21.
What is the InChIKey of (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is FZXSNWBLBNJUTK-KOBZZRQBSA-N. The full InChI is InChI=1S/C35H28F3N3O3/c1-41-30-7-3-2-6-25(30)32(23-11-10-21-5-4-8-31(42)26(21)19-23)39-33(35(41)44)40-34(43)27(22-12-14-24(36)15-13-22)17-20-9-16-28(37)29(38)18-20/h2-3,6-7,9-16,18-19,27,33H,4-5,8,17H2,1H3,(H,40,43)/t27-,33?/m1/s1.
What are the key properties of (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide?
(2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 595.62 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 70018601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).