N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide

C31H32F4N4O7S — CID 122502990

IUPACN-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2c1OC(=O)NC2
InChIInChI=1S/C31H32F4N4O7S/c1-28(2,3)47(43)39-29(4)15-45-25-20(29)12-22(38-23(25)16-6-8-19(32)9-7-16)30(42,31(33,34)35)14-37-26(40)17-10-18-13-36-27(41)46-24(18)21(11-17)44-5/h6-12,39,42H,13-15H2,1-5H3,(H,36,41)(H,37,40)/t29-,30?,47?/m1/s1
InChIKeyULMJPYNWSJMWSA-JHVJWOAISA-N
MW680.68 g/mol
LogP4.34
Rot. Bonds8

About N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide

N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide (PubChem CID 122502990) has the molecular formula C31H32F4N4O7S and a molecular weight of 680.68 g/mol. Its IUPAC name is N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide
PubChem CID122502990
Molecular FormulaC31H32F4N4O7S
Molecular Weight680.68 g/mol
Exact Mass680.19
IUPAC NameN-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2c1OC(=O)NC2
InChIInChI=1S/C31H32F4N4O7S/c1-28(2,3)47(43)39-29(4)15-45-25-20(29)12-22(38-23(25)16-6-8-19(32)9-7-16)30(42,31(33,34)35)14-37-26(40)17-10-18-13-36-27(41)46-24(18)21(11-17)44-5/h6-12,39,42H,13-15H2,1-5H3,(H,36,41)(H,37,40)/t29-,30?,47?/m1/s1
InChIKeyULMJPYNWSJMWSA-JHVJWOAISA-N
XLogP4.34
TPSA148.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.68
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide?
The IUPAC name of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide (CID 122502990) is N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2c1OC(=O)NC2.
What is the InChIKey of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide?
The InChIKey is ULMJPYNWSJMWSA-JHVJWOAISA-N. The full InChI is InChI=1S/C31H32F4N4O7S/c1-28(2,3)47(43)39-29(4)15-45-25-20(29)12-22(38-23(25)16-6-8-19(32)9-7-16)30(42,31(33,34)35)14-37-26(40)17-10-18-13-36-27(41)46-24(18)21(11-17)44-5/h6-12,39,42H,13-15H2,1-5H3,(H,36,41)(H,37,40)/t29-,30?,47?/m1/s1.
What are the key properties of N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide?
N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide has a molecular weight of 680.68 g/mol, XLogP of 4.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide is sourced from PubChem (CID 122502990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).