4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C39H44F4N4O7S — CID 172634387

IUPAC4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
SMILESCCS(=O)(=O)c1nc2c(c(N3CCOCC(C)(O)C3)n1)COC(c1c(F)c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)cc(C)c1C(F)(F)F)C2
InChIInChI=1S/C39H44F4N4O7S/c1-6-55(49,50)37-44-30-18-32(54-21-29(30)36(45-37)46-15-16-53-23-38(3,48)22-46)33-34(39(41,42)43)24(2)17-31(35(33)40)47(19-25-7-11-27(51-4)12-8-25)20-26-9-13-28(52-5)14-10-26/h7-14,17,32,48H,6,15-16,18-23H2,1-5H3
InChIKeyNUPWHMVSZWKORF-UHFFFAOYSA-N
MW788.86 g/mol
LogP6.36
Rot. Bonds11

About 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 172634387) has the molecular formula C39H44F4N4O7S and a molecular weight of 788.86 g/mol. Its IUPAC name is 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
PubChem CID172634387
Molecular FormulaC39H44F4N4O7S
Molecular Weight788.86 g/mol
Exact Mass788.29
IUPAC Name4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
SMILESCCS(=O)(=O)c1nc2c(c(N3CCOCC(C)(O)C3)n1)COC(c1c(F)c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)cc(C)c1C(F)(F)F)C2
InChIInChI=1S/C39H44F4N4O7S/c1-6-55(49,50)37-44-30-18-32(54-21-29(30)36(45-37)46-15-16-53-23-38(3,48)22-46)33-34(39(41,42)43)24(2)17-31(35(33)40)47(19-25-7-11-27(51-4)12-8-25)20-26-9-13-28(52-5)14-10-26/h7-14,17,32,48H,6,15-16,18-23H2,1-5H3
InChIKeyNUPWHMVSZWKORF-UHFFFAOYSA-N
XLogP6.36
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.86
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol with MolForge

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Related Compounds

4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172634365
(3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175075877
N-[(2-amino-3-pyridinyl)methyl]-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 172634379
tert-butyl 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazine-1-carboxylate
CID 146389642
(6S)-4-[11-ethylsulfonyl-8-fluoro-7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-13-yl]-6-methyl-1,4-oxazepan-6-ol
CID 177199096
tert-butyl (3S)-4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-ethyl-2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146389669
7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 146389530
tert-butyl 3-[(7R)-7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176835324
(6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 176852802
(6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 177158398
1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164535386
N,N-bis[(4-methoxyphenyl)methyl]-4,6-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 172512978

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The IUPAC name of 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 172634387) is 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is CCS(=O)(=O)c1nc2c(c(N3CCOCC(C)(O)C3)n1)COC(c1c(F)c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)cc(C)c1C(F)(F)F)C2.
What is the InChIKey of 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
The InChIKey is NUPWHMVSZWKORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F4N4O7S/c1-6-55(49,50)37-44-30-18-32(54-21-29(30)36(45-37)46-15-16-53-23-38(3,48)22-46)33-34(39(41,42)43)24(2)17-31(35(33)40)47(19-25-7-11-27(51-4)12-8-25)20-26-9-13-28(52-5)14-10-26/h7-14,17,32,48H,6,15-16,18-23H2,1-5H3.
What are the key properties of 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?
4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 788.86 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-ethylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 172634387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).