(2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride

C33H31BrCl2FN3O4 — CID 158106937

IUPAC(2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride
SMILESCC[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O.Cl
InChIInChI=1S/C33H30BrClFN3O4.ClH/c1-4-19(2)31(40)37-27-18-39(32(41)20-8-11-22(36)12-9-20)29-16-21(35)10-14-28(29)38(33(27)42)17-25-23-6-5-7-26(34)24(23)13-15-30(25)43-3;/h5-16,19,27H,4,17-18H2,1-3H3,(H,37,40);1H/t19-,27+;/m1./s1
InChIKeyXANGBZIGQUGKFJ-ZLRSFIRASA-N
MW703.44 g/mol
LogP7.55
Rot. Bonds7

About (2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride

(2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride (PubChem CID 158106937) has the molecular formula C33H31BrCl2FN3O4 and a molecular weight of 703.44 g/mol. Its IUPAC name is (2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride
PubChem CID158106937
Molecular FormulaC33H31BrCl2FN3O4
Molecular Weight703.44 g/mol
Exact Mass701.09
IUPAC Name(2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride
SMILESCC[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O.Cl
InChIInChI=1S/C33H30BrClFN3O4.ClH/c1-4-19(2)31(40)37-27-18-39(32(41)20-8-11-22(36)12-9-20)29-16-21(35)10-14-28(29)38(33(27)42)17-25-23-6-5-7-26(34)24(23)13-15-30(25)43-3;/h5-16,19,27H,4,17-18H2,1-3H3,(H,37,40);1H/t19-,27+;/m1./s1
InChIKeyXANGBZIGQUGKFJ-ZLRSFIRASA-N
XLogP7.55
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.44
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride with MolForge

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Related Compounds

N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118076745
N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118077215
(2S)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118077364
(2R)-N-[(3S)-1-[[6-bromo-2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride
CID 157428466
(2R)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
CID 148971901
2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741187
(2S)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118076865
(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118077139
N-[1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118077143
(2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118077330
2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741386
2-[(3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741413

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride?
The IUPAC name of (2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride (CID 158106937) is (2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride.
What is the SMILES notation for (2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride?
The canonical SMILES for (2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride is CC[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O.Cl.
What is the InChIKey of (2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride?
The InChIKey is XANGBZIGQUGKFJ-ZLRSFIRASA-N. The full InChI is InChI=1S/C33H30BrClFN3O4.ClH/c1-4-19(2)31(40)37-27-18-39(32(41)20-8-11-22(36)12-9-20)29-16-21(35)10-14-28(29)38(33(27)42)17-25-23-6-5-7-26(34)24(23)13-15-30(25)43-3;/h5-16,19,27H,4,17-18H2,1-3H3,(H,37,40);1H/t19-,27+;/m1./s1.
What are the key properties of (2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride?
(2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride has a molecular weight of 703.44 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide;hydrochloride is sourced from PubChem (CID 158106937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).