N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide

C30H29F2N5O2 — CID 126739054

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide (PubChem CID 126739054) has the molecular formula C30H29F2N5O2 and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide
• PubChem CID: 126739054
• Molecular Formula: C30H29F2N5O2
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.23
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCOc5cccc(F)c54)cnc23)C1
• InChI: InChI=1S/C30H29F2N5O2/c1-17-11-18(13-19(33)12-17)21-7-8-34-16-26(21)36-30(38)22-5-6-24(31)23-14-20(15-35-28(22)23)37-9-10-39-27-4-2-3-25(32)29(27)37/h2-8,14-19H,9-13,33H2,1H3,(H,36,38)/t17-,18+,19-/m0/s1
• InChIKey: ZDLDQOHEWUABSB-OTWHNJEPSA-N
• XLogP: 5.92
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide?

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide (CID 126739054) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide.

What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide?

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c3cc(N4CCOc5cccc(F)c54)cnc23)C1.

What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide?

The InChIKey is ZDLDQOHEWUABSB-OTWHNJEPSA-N. The full InChI is InChI=1S/C30H29F2N5O2/c1-17-11-18(13-19(33)12-17)21-7-8-34-16-26(21)36-30(38)22-5-6-24(31)23-14-20(15-35-28(22)23)37-9-10-39-27-4-2-3-25(32)29(27)37/h2-8,14-19H,9-13,33H2,1H3,(H,36,38)/t17-,18+,19-/m0/s1.

What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide?

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-3-(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)quinoline-8-carboxamide is sourced from PubChem (CID 126739054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).