1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone

C22H27FN2O2 — CID 42406911

IUPAC1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CC[C@@H]2[C@H](CCCN2C(=O)C2=CCCC2)C1
InChIInChI=1S/C22H27FN2O2/c23-19-9-7-16(8-10-19)14-21(26)24-13-11-20-18(15-24)6-3-12-25(20)22(27)17-4-1-2-5-17/h4,7-10,18,20H,1-3,5-6,11-15H2/t18-,20-/m1/s1
InChIKeyXKZMYTJBCZOHLH-UYAOXDASSA-N
MW370.47 g/mol
LogP3.32
Rot. Bonds3

About 1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone

1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 42406911) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone
PubChem CID42406911
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CC[C@@H]2[C@H](CCCN2C(=O)C2=CCCC2)C1
InChIInChI=1S/C22H27FN2O2/c23-19-9-7-16(8-10-19)14-21(26)24-13-11-20-18(15-24)6-3-12-25(20)22(27)17-4-1-2-5-17/h4,7-10,18,20H,1-3,5-6,11-15H2/t18-,20-/m1/s1
InChIKeyXKZMYTJBCZOHLH-UYAOXDASSA-N
XLogP3.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone (CID 42406911) is 1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CC[C@@H]2[C@H](CCCN2C(=O)C2=CCCC2)C1.
What is the InChIKey of 1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is XKZMYTJBCZOHLH-UYAOXDASSA-N. The full InChI is InChI=1S/C22H27FN2O2/c23-19-9-7-16(8-10-19)14-21(26)24-13-11-20-18(15-24)6-3-12-25(20)22(27)17-4-1-2-5-17/h4,7-10,18,20H,1-3,5-6,11-15H2/t18-,20-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone?
1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 370.47 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-1-(cyclopentene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 42406911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).