N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide

C31H29F3N4O4S — CID 90011413

IUPACN-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide
SMILESCc1cccc(S(=O)(=O)N2CC(N(Cc3ccccc3)Cc3ccccc3)COc3ncc(NC(=O)C(F)(F)F)cc32)c1
InChIInChI=1S/C31H29F3N4O4S/c1-22-9-8-14-27(15-22)43(40,41)38-20-26(21-42-29-28(38)16-25(17-35-29)36-30(39)31(32,33)34)37(18-23-10-4-2-5-11-23)19-24-12-6-3-7-13-24/h2-17,26H,18-21H2,1H3,(H,36,39)
InChIKeyRNUMLHZMHMUWQB-UHFFFAOYSA-N
MW610.66 g/mol
LogP5.55
Rot. Bonds8

About N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide

N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide (PubChem CID 90011413) has the molecular formula C31H29F3N4O4S and a molecular weight of 610.66 g/mol. Its IUPAC name is N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide
PubChem CID90011413
Molecular FormulaC31H29F3N4O4S
Molecular Weight610.66 g/mol
Exact Mass610.19
IUPAC NameN-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide
SMILESCc1cccc(S(=O)(=O)N2CC(N(Cc3ccccc3)Cc3ccccc3)COc3ncc(NC(=O)C(F)(F)F)cc32)c1
InChIInChI=1S/C31H29F3N4O4S/c1-22-9-8-14-27(15-22)43(40,41)38-20-26(21-42-29-28(38)16-25(17-35-29)36-30(39)31(32,33)34)37(18-23-10-4-2-5-11-23)19-24-12-6-3-7-13-24/h2-17,26H,18-21H2,1H3,(H,36,39)
InChIKeyRNUMLHZMHMUWQB-UHFFFAOYSA-N
XLogP5.55
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate
CID 118033514
2-chloro-6-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide
CID 118023325
N-[3-acetamido-1-(3-chlorophenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide
CID 123864914
2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054311
[2-(benzylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118163679
(3S)-1-[(3S)-3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-3-phenylbutan-2-one
CID 147288456
2,6-dichloro-N-[5-[3-[[3-[(2,6-dichlorobenzoyl)amino]-7-(ethylamino)-5-(3-methylphenyl)sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-1-ium-1-yl]methyl]phenyl]sulfonyl-7-(diethylamino)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]benzamide
CID 123922516
(3S)-3-(aminomethyl)-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-amine
CID 118022270
[2-(chlorosulfonylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614799
benzyl N-[5-(4-fluorophenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
CID 118185251
[2-(tert-butylsulfanylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118163596
2,6-dichloro-N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]benzamide
CID 118033503

Frequently Asked Questions

What is the IUPAC name of N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide (CID 90011413) is N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide is Cc1cccc(S(=O)(=O)N2CC(N(Cc3ccccc3)Cc3ccccc3)COc3ncc(NC(=O)C(F)(F)F)cc32)c1.
What is the InChIKey of N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide?
The InChIKey is RNUMLHZMHMUWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O4S/c1-22-9-8-14-27(15-22)43(40,41)38-20-26(21-42-29-28(38)16-25(17-35-29)36-30(39)31(32,33)34)37(18-23-10-4-2-5-11-23)19-24-12-6-3-7-13-24/h2-17,26H,18-21H2,1H3,(H,36,39).
What are the key properties of N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide?
N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide has a molecular weight of 610.66 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dibenzylamino)-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90011413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).