4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid

C25H25F2N3O3 — CID 145235461

IUPAC4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid
SMILESCN1C=CC2=C(C1NC1(c3ccc(C(=O)O)cc3)CC1)N(Cc1ccc(F)c(F)c1)CCO2
InChIInChI=1S/C25H25F2N3O3/c1-29-11-8-21-22(30(12-13-33-21)15-16-2-7-19(26)20(27)14-16)23(29)28-25(9-10-25)18-5-3-17(4-6-18)24(31)32/h2-8,11,14,23,28H,9-10,12-13,15H2,1H3,(H,31,32)
InChIKeyZOTASGLVNHETOH-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.77
Rot. Bonds6

About 4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid

4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid (PubChem CID 145235461) has the molecular formula C25H25F2N3O3 and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid
PubChem CID145235461
Molecular FormulaC25H25F2N3O3
Molecular Weight453.49 g/mol
Exact Mass453.19
IUPAC Name4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid
SMILESCN1C=CC2=C(C1NC1(c3ccc(C(=O)O)cc3)CC1)N(Cc1ccc(F)c(F)c1)CCO2
InChIInChI=1S/C25H25F2N3O3/c1-29-11-8-21-22(30(12-13-33-21)15-16-2-7-19(26)20(27)14-16)23(29)28-25(9-10-25)18-5-3-17(4-6-18)24(31)32/h2-8,11,14,23,28H,9-10,12-13,15H2,1H3,(H,31,32)
InChIKeyZOTASGLVNHETOH-UHFFFAOYSA-N
XLogP3.77
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid (CID 145235461) is 4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid is CN1C=CC2=C(C1NC1(c3ccc(C(=O)O)cc3)CC1)N(Cc1ccc(F)c(F)c1)CCO2.
What is the InChIKey of 4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid?
The InChIKey is ZOTASGLVNHETOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O3/c1-29-11-8-21-22(30(12-13-33-21)15-16-2-7-19(26)20(27)14-16)23(29)28-25(9-10-25)18-5-3-17(4-6-18)24(31)32/h2-8,11,14,23,28H,9-10,12-13,15H2,1H3,(H,31,32).
What are the key properties of 4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid?
4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid has a molecular weight of 453.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[(3,4-difluorophenyl)methyl]-6-methyl-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazin-5-yl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 145235461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).