1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C21H18ClF4N3O2 — CID 177193228

IUPAC1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESFc1cccc(Cl)c1F.NC(=O)c1nccc2[nH]c([C@H]3CCCC(F)(F)C3)cc(=O)c12
InChIInChI=1S/C15H15F2N3O2.C6H3ClF2/c16-15(17)4-1-2-8(7-15)10-6-11(21)12-9(20-10)3-5-19-13(12)14(18)22;7-4-2-1-3-5(8)6(4)9/h3,5-6,8H,1-2,4,7H2,(H2,18,22)(H,20,21);1-3H/t8-;/m0./s1
InChIKeyOUDZXCBOXPVIHW-QRPNPIFTSA-N
MW455.84 g/mol
LogP4.93
Rot. Bonds2

About 1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 177193228) has the molecular formula C21H18ClF4N3O2 and a molecular weight of 455.84 g/mol. Its IUPAC name is 1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID177193228
Molecular FormulaC21H18ClF4N3O2
Molecular Weight455.84 g/mol
Exact Mass455.10
IUPAC Name1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESFc1cccc(Cl)c1F.NC(=O)c1nccc2[nH]c([C@H]3CCCC(F)(F)C3)cc(=O)c12
InChIInChI=1S/C15H15F2N3O2.C6H3ClF2/c16-15(17)4-1-2-8(7-15)10-6-11(21)12-9(20-10)3-5-19-13(12)14(18)22;7-4-2-1-3-5(8)6(4)9/h3,5-6,8H,1-2,4,7H2,(H2,18,22)(H,20,21);1-3H/t8-;/m0./s1
InChIKeyOUDZXCBOXPVIHW-QRPNPIFTSA-N
XLogP4.93
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.84
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 177193228) is 1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is Fc1cccc(Cl)c1F.NC(=O)c1nccc2[nH]c([C@H]3CCCC(F)(F)C3)cc(=O)c12.
What is the InChIKey of 1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is OUDZXCBOXPVIHW-QRPNPIFTSA-N. The full InChI is InChI=1S/C15H15F2N3O2.C6H3ClF2/c16-15(17)4-1-2-8(7-15)10-6-11(21)12-9(20-10)3-5-19-13(12)14(18)22;7-4-2-1-3-5(8)6(4)9/h3,5-6,8H,1-2,4,7H2,(H2,18,22)(H,20,21);1-3H/t8-;/m0./s1.
What are the key properties of 1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 455.84 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-difluorobenzene;2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 177193228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).