7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide

C29H27BrFN5OS — CID 142255231

IUPAC7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide
SMILESCNC1N=C(c2ccccc2F)c2cc(Br)ccc2N(C)C1=O.CNc1ccc(NC=S)c2ccccc12
InChIInChI=1S/C17H15BrFN3O.C12H12N2S/c1-20-16-17(23)22(2)14-8-7-10(18)9-12(14)15(21-16)11-5-3-4-6-13(11)19;1-13-11-6-7-12(14-8-15)10-5-3-2-4-9(10)11/h3-9,16,20H,1-2H3;2-8,13H,1H3,(H,14,15)
InChIKeyUUUTUYLCYCPKCA-UHFFFAOYSA-N
MW592.54 g/mol
LogP6.20
Rot. Bonds5

About 7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide

7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide (PubChem CID 142255231) has the molecular formula C29H27BrFN5OS and a molecular weight of 592.54 g/mol. Its IUPAC name is 7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide.

Molecular Properties

Compound Name7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide
PubChem CID142255231
Molecular FormulaC29H27BrFN5OS
Molecular Weight592.54 g/mol
Exact Mass591.11
IUPAC Name7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide
SMILESCNC1N=C(c2ccccc2F)c2cc(Br)ccc2N(C)C1=O.CNc1ccc(NC=S)c2ccccc12
InChIInChI=1S/C17H15BrFN3O.C12H12N2S/c1-20-16-17(23)22(2)14-8-7-10(18)9-12(14)15(21-16)11-5-3-4-6-13(11)19;1-13-11-6-7-12(14-8-15)10-5-3-2-4-9(10)11/h3-9,16,20H,1-2H3;2-8,13H,1H3,(H,14,15)
InChIKeyUUUTUYLCYCPKCA-UHFFFAOYSA-N
XLogP6.20
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea
CID 10240014
N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide
CID 22984151
7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one
CID 172771724
3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 23332661
N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 54151971
1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3046728
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 59713797
1-(4-bromo-2-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 97303536
1-(5-bromo-2-pyridinyl)-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea
CID 59713574
1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176532
(2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 23376859
3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine
CID 162293044

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide?
The IUPAC name of 7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide (CID 142255231) is 7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide.
What is the SMILES notation for 7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide?
The canonical SMILES for 7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide is CNC1N=C(c2ccccc2F)c2cc(Br)ccc2N(C)C1=O.CNc1ccc(NC=S)c2ccccc12.
What is the InChIKey of 7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide?
The InChIKey is UUUTUYLCYCPKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O.C12H12N2S/c1-20-16-17(23)22(2)14-8-7-10(18)9-12(14)15(21-16)11-5-3-4-6-13(11)19;1-13-11-6-7-12(14-8-15)10-5-3-2-4-9(10)11/h3-9,16,20H,1-2H3;2-8,13H,1H3,(H,14,15).
What are the key properties of 7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide?
7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide has a molecular weight of 592.54 g/mol, XLogP of 6.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide is sourced from PubChem (CID 142255231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).