N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide

C28H25F3N4O2 — CID 138566880

IUPACN-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
SMILESCNc1ccc2c(c1)OC(c1cc(F)cc(F)c1)n1c-2cc2cc(NC(=O)C3CC(F)CN3C)ccc21
InChIInChI=1S/C28H25F3N4O2/c1-32-20-3-5-22-24-10-15-9-21(33-27(36)25-12-19(31)14-34(25)2)4-6-23(15)35(24)28(37-26(22)13-20)16-7-17(29)11-18(30)8-16/h3-11,13,19,25,28,32H,12,14H2,1-2H3,(H,33,36)
InChIKeyZBDOWOMFROFVAA-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.55
Rot. Bonds4

About N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide

N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide (PubChem CID 138566880) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
PubChem CID138566880
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC NameN-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
SMILESCNc1ccc2c(c1)OC(c1cc(F)cc(F)c1)n1c-2cc2cc(NC(=O)C3CC(F)CN3C)ccc21
InChIInChI=1S/C28H25F3N4O2/c1-32-20-3-5-22-24-10-15-9-21(33-27(36)25-12-19(31)14-34(25)2)4-6-23(15)35(24)28(37-26(22)13-20)16-7-17(29)11-18(30)8-16/h3-11,13,19,25,28,32H,12,14H2,1-2H3,(H,33,36)
InChIKeyZBDOWOMFROFVAA-UHFFFAOYSA-N
XLogP5.55
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[1-[(2S,4S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138624298
tert-butyl (6S)-6-[[6-(3,5-difluorophenyl)-3-[[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 138624434
methyl N-[(2S)-1-[(2S)-2-[[6-(3,5-difluorophenyl)-3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138624309
N-[6-(3,5-difluorophenyl)-10-methyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]formamide
CID 145420594
tert-butyl (2S,4S)-4-fluoro-2-[2-[3-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]pyrrolidine-1-carboxylate
CID 158077599
methyl N-[(2S)-1-[[(2S)-1-[[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]amino]-4-fluoro-1-oxobutan-2-yl]-(2-fluoroethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138624326
methyl N-[(2S)-1-[(2S)-2-[[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 145420622
(2S)-N-[(6S)-10-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-6-(2,3,5,6-tetrafluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]pyrrolidine-2-carboxamide
CID 162080204
methyl N-[(2S)-1-hydroxy-1-[(2S)-2-[[(6S)-10-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
CID 138624302
tert-butyl (2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidine-1-carboxylate;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[6-(3,5-difluorophenyl)-10-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-4,4-difluoropyrrolidine-2-carboxamide;6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[2-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-6-(3,5-difluorophenyl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]acetyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;pentahydrochloride
CID 162227869
(2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126622890
(2S,4R)-4-amino-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895156

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide (CID 138566880) is N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide is CNc1ccc2c(c1)OC(c1cc(F)cc(F)c1)n1c-2cc2cc(NC(=O)C3CC(F)CN3C)ccc21.
What is the InChIKey of N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide?
The InChIKey is ZBDOWOMFROFVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c1-32-20-3-5-22-24-10-15-9-21(33-27(36)25-12-19(31)14-34(25)2)4-6-23(15)35(24)28(37-26(22)13-20)16-7-17(29)11-18(30)8-16/h3-11,13,19,25,28,32H,12,14H2,1-2H3,(H,33,36).
What are the key properties of N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide?
N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-difluorophenyl)-3-(methylamino)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 138566880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).