cyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone

C30H38FNO4 — CID 131709906

IUPACcyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone
SMILESCC(CCCc1ccc(F)cc1)C1=CC(O)(O)C2=C3CN(C(=O)C4CCC4)CCC3C(C)(C)OC2=C1
InChIInChI=1S/C30H38FNO4/c1-19(6-4-7-20-10-12-23(31)13-11-20)22-16-26-27(30(34,35)17-22)24-18-32(28(33)21-8-5-9-21)15-14-25(24)29(2,3)36-26/h10-13,16-17,19,21,25,34-35H,4-9,14-15,18H2,1-3H3
InChIKeyJNAGGKCOPOJAKX-UHFFFAOYSA-N
MW495.64 g/mol
LogP5.04
Rot. Bonds6

About cyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone

cyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone (PubChem CID 131709906) has the molecular formula C30H38FNO4 and a molecular weight of 495.64 g/mol. Its IUPAC name is cyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone
PubChem CID131709906
Molecular FormulaC30H38FNO4
Molecular Weight495.64 g/mol
Exact Mass495.28
IUPAC Namecyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone
SMILESCC(CCCc1ccc(F)cc1)C1=CC(O)(O)C2=C3CN(C(=O)C4CCC4)CCC3C(C)(C)OC2=C1
InChIInChI=1S/C30H38FNO4/c1-19(6-4-7-20-10-12-23(31)13-11-20)22-16-26-27(30(34,35)17-22)24-18-32(28(33)21-8-5-9-21)15-14-25(24)29(2,3)36-26/h10-13,16-17,19,21,25,34-35H,4-9,14-15,18H2,1-3H3
InChIKeyJNAGGKCOPOJAKX-UHFFFAOYSA-N
XLogP5.04
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 14983495
N-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)acetamide
CID 110871474
3-N-[3-(4-fluorophenyl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 74249959
cyclopropyl-[4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 95543541
cyclopropyl-[4-[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 95543540
[1-[(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42467929
[1-[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 45194186
[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 43918724
N-[2-(4-fluorophenyl)ethyl]-4-(4-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146241
1-[3-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-2-(4-fluorophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone?
The IUPAC name of cyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone (CID 131709906) is cyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone.
What is the SMILES notation for cyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone?
The canonical SMILES for cyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone is CC(CCCc1ccc(F)cc1)C1=CC(O)(O)C2=C3CN(C(=O)C4CCC4)CCC3C(C)(C)OC2=C1.
What is the InChIKey of cyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone?
The InChIKey is JNAGGKCOPOJAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FNO4/c1-19(6-4-7-20-10-12-23(31)13-11-20)22-16-26-27(30(34,35)17-22)24-18-32(28(33)21-8-5-9-21)15-14-25(24)29(2,3)36-26/h10-13,16-17,19,21,25,34-35H,4-9,14-15,18H2,1-3H3.
What are the key properties of cyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone?
cyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone has a molecular weight of 495.64 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[8-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dihydroxy-5,5-dimethyl-1,3,4,4a-tetrahydrochromeno[4,3-c]pyridin-2-yl]methanone is sourced from PubChem (CID 131709906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).