3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one

C22H25FN2O2 — CID 162488458

IUPAC3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCc1nc2c(cc1Cc1cccc(F)c1)C(=O)N([C@H]1CCCC[C@@H]1O)CC2
InChIInChI=1S/C22H25FN2O2/c1-14-16(11-15-5-4-6-17(23)12-15)13-18-19(24-14)9-10-25(22(18)27)20-7-2-3-8-21(20)26/h4-6,12-13,20-21,26H,2-3,7-11H2,1H3/t20-,21-/m0/s1
InChIKeySEPAYAYRKDCHHA-SFTDATJTSA-N
MW368.45 g/mol
LogP3.42
Rot. Bonds3

About 3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one

3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one (PubChem CID 162488458) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one
PubChem CID162488458
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one
SMILESCc1nc2c(cc1Cc1cccc(F)c1)C(=O)N([C@H]1CCCC[C@@H]1O)CC2
InChIInChI=1S/C22H25FN2O2/c1-14-16(11-15-5-4-6-17(23)12-15)13-18-19(24-14)9-10-25(22(18)27)20-7-2-3-8-21(20)26/h4-6,12-13,20-21,26H,2-3,7-11H2,1H3/t20-,21-/m0/s1
InChIKeySEPAYAYRKDCHHA-SFTDATJTSA-N
XLogP3.42
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one (CID 162488458) is 3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one is Cc1nc2c(cc1Cc1cccc(F)c1)C(=O)N([C@H]1CCCC[C@@H]1O)CC2.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one?
The InChIKey is SEPAYAYRKDCHHA-SFTDATJTSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-14-16(11-15-5-4-6-17(23)12-15)13-18-19(24-14)9-10-25(22(18)27)20-7-2-3-8-21(20)26/h4-6,12-13,20-21,26H,2-3,7-11H2,1H3/t20-,21-/m0/s1.
What are the key properties of 3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one?
3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one has a molecular weight of 368.45 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-7,8-dihydro-1,6-naphthyridin-5-one is sourced from PubChem (CID 162488458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).