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

C29H26F4N4O6 — CID 122503034

IUPACN-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide
SMILESCC1(N)COc2c1cc(C(O)(CNC(=O)c1cc3c(c(OC4CC4)c1)OC(=O)NC3)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C29H26F4N4O6/c1-27(34)13-41-24-19(27)10-21(37-22(24)14-2-4-17(30)5-3-14)28(40,29(31,32)33)12-36-25(38)15-8-16-11-35-26(39)43-23(16)20(9-15)42-18-6-7-18/h2-5,8-10,18,40H,6-7,11-13,34H2,1H3,(H,35,39)(H,36,38)
InChIKeyZCNPQCGOKJBREV-UHFFFAOYSA-N
MW602.54 g/mol
LogP3.78
Rot. Bonds7

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

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide (PubChem CID 122503034) has the molecular formula C29H26F4N4O6 and a molecular weight of 602.54 g/mol. Its IUPAC name is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide
PubChem CID122503034
Molecular FormulaC29H26F4N4O6
Molecular Weight602.54 g/mol
Exact Mass602.18
IUPAC NameN-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide
SMILESCC1(N)COc2c1cc(C(O)(CNC(=O)c1cc3c(c(OC4CC4)c1)OC(=O)NC3)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C29H26F4N4O6/c1-27(34)13-41-24-19(27)10-21(37-22(24)14-2-4-17(30)5-3-14)28(40,29(31,32)33)12-36-25(38)15-8-16-11-35-26(39)43-23(16)20(9-15)42-18-6-7-18/h2-5,8-10,18,40H,6-7,11-13,34H2,1H3,(H,35,39)(H,36,38)
InChIKeyZCNPQCGOKJBREV-UHFFFAOYSA-N
XLogP3.78
TPSA145.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.54
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-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-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide?
The IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide (CID 122503034) is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide?
The canonical SMILES for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide is CC1(N)COc2c1cc(C(O)(CNC(=O)c1cc3c(c(OC4CC4)c1)OC(=O)NC3)C(F)(F)F)nc2-c1ccc(F)cc1.
What is the InChIKey of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide?
The InChIKey is ZCNPQCGOKJBREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O6/c1-27(34)13-41-24-19(27)10-21(37-22(24)14-2-4-17(30)5-3-14)28(40,29(31,32)33)12-36-25(38)15-8-16-11-35-26(39)43-23(16)20(9-15)42-18-6-7-18/h2-5,8-10,18,40H,6-7,11-13,34H2,1H3,(H,35,39)(H,36,38).
What are the key properties of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide?
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide has a molecular weight of 602.54 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-2-oxo-3,4-dihydro-1,3-benzoxazine-6-carboxamide is sourced from PubChem (CID 122503034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).