N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen

C29H25F3N4O3 — CID 163389150

About N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen

N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen (PubChem CID 163389150) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen
• PubChem CID: 163389150
• Molecular Formula: C29H25F3N4O3
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.19
• IUPAC Name: N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen
• SMILES: O=C(NN1CCOc2ccccc21)c1cnc2c(-c3cc(F)cc(F)c3F)cccc2c1N1CC2(COC2)C1.[H][H]
• InChI: InChI=1S/C29H23F3N4O3.H2/c30-17-10-20(25(32)22(31)11-17)18-4-3-5-19-26(18)33-12-21(27(19)35-13-29(14-35)15-38-16-29)28(37)34-36-8-9-39-24-7-2-1-6-23(24)36;/h1-7,10-12H,8-9,13-16H2,(H,34,37);1H
• InChIKey: QNMQELOPOKPDQD-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen?

The IUPAC name of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen (CID 163389150) is N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen?

The canonical SMILES for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen is O=C(NN1CCOc2ccccc21)c1cnc2c(-c3cc(F)cc(F)c3F)cccc2c1N1CC2(COC2)C1.[H][H].

What is the InChIKey of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen?

The InChIKey is QNMQELOPOKPDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O3.H2/c30-17-10-20(25(32)22(31)11-17)18-4-3-5-19-26(18)33-12-21(27(19)35-13-29(14-35)15-38-16-29)28(37)34-36-8-9-39-24-7-2-1-6-23(24)36;/h1-7,10-12H,8-9,13-16H2,(H,34,37);1H.

What are the key properties of N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen?

N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen has a molecular weight of 534.54 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8-(2,3,5-trifluorophenyl)quinoline-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 163389150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).