1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one

C24H31FN2O4 — CID 155998492

IUPAC1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1CCCCCc2cc(F)ccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C24H31FN2O4/c25-20-8-9-23-19(15-20)6-2-1-3-13-27(14-11-21(28)22(29)17-31-23)24(30)10-7-18-5-4-12-26-16-18/h4-5,8-9,12,15-16,21-22,28-29H,1-3,6-7,10-11,13-14,17H2/t21-,22+/m0/s1
InChIKeyDXDPGBAEETZOJC-FCHUYYIVSA-N
MW430.52 g/mol
LogP2.90
Rot. Bonds3

About 1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one

1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 155998492) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID155998492
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Name1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1CCCCCc2cc(F)ccc2OC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C24H31FN2O4/c25-20-8-9-23-19(15-20)6-2-1-3-13-27(14-11-21(28)22(29)17-31-23)24(30)10-7-18-5-4-12-26-16-18/h4-5,8-9,12,15-16,21-22,28-29H,1-3,6-7,10-11,13-14,17H2/t21-,22+/m0/s1
InChIKeyDXDPGBAEETZOJC-FCHUYYIVSA-N
XLogP2.90
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155506833
1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110128461
1-[4-(methylamino)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 175657779
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 115276545
3-(1,3-benzodioxol-5-yl)-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 166616589
1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one
CID 110070083
1-[2-(4-fluorophenyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70715895
1-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70706767
1-[(3S)-1-(3-pyridin-3-ylpropanoyl)piperidin-3-yl]pyrrolidin-2-one
CID 99116117
N-[2-(4-fluorophenyl)-1-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126466837
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 95502673
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one (CID 155998492) is 1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one is O=C(CCc1cccnc1)N1CCCCCc2cc(F)ccc2OC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of 1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is DXDPGBAEETZOJC-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H31FN2O4/c25-20-8-9-23-19(15-20)6-2-1-3-13-27(14-11-21(28)22(29)17-31-23)24(30)10-7-18-5-4-12-26-16-18/h4-5,8-9,12,15-16,21-22,28-29H,1-3,6-7,10-11,13-14,17H2/t21-,22+/m0/s1.
What are the key properties of 1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one?
1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 430.52 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-16-fluoro-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 155998492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).