[7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate

C27H29FN4O5S — CID 139486966

IUPAC[7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate
SMILESCN1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)COC(=O)NC(C)(C)C)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C27H29FN4O5S/c1-27(2,3)29-26(34)37-16-38(35,36)15-17-6-11-20-21(12-17)22-14-31(4)24(33)13-23(22)32(5)30-25(20)18-7-9-19(28)10-8-18/h6-14H,15-16H2,1-5H3,(H,29,34)
InChIKeyAINDXFGIBNQLCJ-UHFFFAOYSA-N
MW540.62 g/mol
LogP3.79
Rot. Bonds5

About [7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate

[7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate (PubChem CID 139486966) has the molecular formula C27H29FN4O5S and a molecular weight of 540.62 g/mol. Its IUPAC name is [7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate
PubChem CID139486966
Molecular FormulaC27H29FN4O5S
Molecular Weight540.62 g/mol
Exact Mass540.18
IUPAC Name[7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate
SMILESCN1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)COC(=O)NC(C)(C)C)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C27H29FN4O5S/c1-27(2,3)29-26(34)37-16-38(35,36)15-17-6-11-20-21(12-17)22-14-31(4)24(33)13-23(22)32(5)30-25(20)18-7-9-19(28)10-8-18/h6-14H,15-16H2,1-5H3,(H,29,34)
InChIKeyAINDXFGIBNQLCJ-UHFFFAOYSA-N
XLogP3.79
TPSA110.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]ethanesulfonamide
CID 139484616
(5R)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514538
N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
CID 134514610
tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
CID 134514504
1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate
CID 139484905
(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139493585
4-[(4-fluorophenyl)methylsulfonylmethyl]-1-methylpyridin-2-one
CID 75461659
2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide
CID 139484695
(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate
CID 142346532
10-amino-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 139493548
N-ethyl-2-[7-(4-fluorophenyl)-10-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
CID 153431674
CID 142346676
CID 142346676

Frequently Asked Questions

What is the IUPAC name of [7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate?
The IUPAC name of [7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate (CID 139486966) is [7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate.
What is the SMILES notation for [7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate?
The canonical SMILES for [7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate is CN1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)COC(=O)NC(C)(C)C)cc2-c2cn(C)c(=O)cc21.
What is the InChIKey of [7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate?
The InChIKey is AINDXFGIBNQLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5S/c1-27(2,3)29-26(34)37-16-38(35,36)15-17-6-11-20-21(12-17)22-14-31(4)24(33)13-23(22)32(5)30-25(20)18-7-9-19(28)10-8-18/h6-14H,15-16H2,1-5H3,(H,29,34).
What are the key properties of [7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate?
[7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate has a molecular weight of 540.62 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-fluorophenyl)-2,5-dimethyl-3-oxopyrido[4,3-d][2,3]benzodiazepin-10-yl]methylsulfonylmethyl N-tert-butylcarbamate is sourced from PubChem (CID 139486966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).