N-[2-[(3S)-3-amino-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

C27H24F4N4O6 — CID 122503160

IUPACN-[2-[(3S)-3-amino-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)N)C(F)(F)F)cc2c1OC(=O)NC2
InChIInChI=1S/C27H24F4N4O6/c1-25(32)12-40-22-17(25)9-19(35-20(22)13-3-5-16(28)6-4-13)26(38,27(29,30)31)11-34-23(36)14-7-15-10-33-24(37)41-21(15)18(8-14)39-2/h3-9,38H,10-12,32H2,1-2H3,(H,33,37)(H,34,36)/t25-,26?/m1/s1
InChIKeyWYZGMGXVUGJZSQ-DCWQJPKNSA-N
MW576.50 g/mol
LogP3.24
Rot. Bonds6

About N-[2-[(3S)-3-amino-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-amino-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 122503160) has the molecular formula C27H24F4N4O6 and a molecular weight of 576.50 g/mol. Its IUPAC name is N-[2-[(3S)-3-amino-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-amino-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 CID122503160
Molecular FormulaC27H24F4N4O6
Molecular Weight576.50 g/mol
Exact Mass576.16
IUPAC NameN-[2-[(3S)-3-amino-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)N)C(F)(F)F)cc2c1OC(=O)NC2
InChIInChI=1S/C27H24F4N4O6/c1-25(32)12-40-22-17(25)9-19(35-20(22)13-3-5-16(28)6-4-13)26(38,27(29,30)31)11-34-23(36)14-7-15-10-33-24(37)41-21(15)18(8-14)39-2/h3-9,38H,10-12,32H2,1-2H3,(H,33,37)(H,34,36)/t25-,26?/m1/s1
InChIKeyWYZGMGXVUGJZSQ-DCWQJPKNSA-N
XLogP3.24
TPSA145.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.50
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[(3S)-3-amino-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-amino-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-amino-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 122503160) is N-[2-[(3S)-3-amino-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-amino-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-amino-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)N)C(F)(F)F)cc2c1OC(=O)NC2.
What is the InChIKey of N-[2-[(3S)-3-amino-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 WYZGMGXVUGJZSQ-DCWQJPKNSA-N. The full InChI is InChI=1S/C27H24F4N4O6/c1-25(32)12-40-22-17(25)9-19(35-20(22)13-3-5-16(28)6-4-13)26(38,27(29,30)31)11-34-23(36)14-7-15-10-33-24(37)41-21(15)18(8-14)39-2/h3-9,38H,10-12,32H2,1-2H3,(H,33,37)(H,34,36)/t25-,26?/m1/s1.
What are the key properties of N-[2-[(3S)-3-amino-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-amino-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 576.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-amino-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 122503160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).