1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone

C30H33FN4O2 — CID 137133652

IUPAC1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone
SMILESO=C(CC1CCC(c2cnc3ncc4[nH]cccc4c23)CC1)N1CCCC(COc2ccc(F)cc2)C1
InChIInChI=1S/C30H33FN4O2/c31-23-9-11-24(12-10-23)37-19-21-3-2-14-35(18-21)28(36)15-20-5-7-22(8-6-20)26-16-33-30-29(26)25-4-1-13-32-27(25)17-34-30/h1,4,9-13,16-17,20-22,32H,2-3,5-8,14-15,18-19H2
InChIKeyJEHPRGRFTDJFNB-UHFFFAOYSA-N
MW500.62 g/mol
LogP6.23
Rot. Bonds6

About 1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone

1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone (PubChem CID 137133652) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone
PubChem CID137133652
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC Name1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone
SMILESO=C(CC1CCC(c2cnc3ncc4[nH]cccc4c23)CC1)N1CCCC(COc2ccc(F)cc2)C1
InChIInChI=1S/C30H33FN4O2/c31-23-9-11-24(12-10-23)37-19-21-3-2-14-35(18-21)28(36)15-20-5-7-22(8-6-20)26-16-33-30-29(26)25-4-1-13-32-27(25)17-34-30/h1,4,9-13,16-17,20-22,32H,2-3,5-8,14-15,18-19H2
InChIKeyJEHPRGRFTDJFNB-UHFFFAOYSA-N
XLogP6.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone?
The IUPAC name of 1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone (CID 137133652) is 1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone?
The canonical SMILES for 1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone is O=C(CC1CCC(c2cnc3ncc4[nH]cccc4c23)CC1)N1CCCC(COc2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone?
The InChIKey is JEHPRGRFTDJFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2/c31-23-9-11-24(12-10-23)37-19-21-3-2-14-35(18-21)28(36)15-20-5-7-22(8-6-20)26-16-33-30-29(26)25-4-1-13-32-27(25)17-34-30/h1,4,9-13,16-17,20-22,32H,2-3,5-8,14-15,18-19H2.
What are the key properties of 1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone?
1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone has a molecular weight of 500.62 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-1-yl)cyclohexyl]ethanone is sourced from PubChem (CID 137133652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).