(3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C24H26FN5O2 — CID 25022402

IUPAC(3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NC/C=C/c2ccccn2)CC1
InChIInChI=1S/C24H26FN5O2/c25-19-14-28-20-6-7-21(31)30-16-24(32,22(19)23(20)30)15-29-12-8-18(9-13-29)27-11-3-5-17-4-1-2-10-26-17/h1-7,10,14,18,27,32H,8-9,11-13,15-16H2/b5-3+/t24-/m0/s1
InChIKeyOVPXEWCXPWGQAL-JURIHQFCSA-N
MW435.50 g/mol
LogP1.90
Rot. Bonds6

About (3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

(3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 25022402) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is (3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name(3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID25022402
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name(3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NC/C=C/c2ccccn2)CC1
InChIInChI=1S/C24H26FN5O2/c25-19-14-28-20-6-7-21(31)30-16-24(32,22(19)23(20)30)15-29-12-8-18(9-13-29)27-11-3-5-17-4-1-2-10-26-17/h1-7,10,14,18,27,32H,8-9,11-13,15-16H2/b5-3+/t24-/m0/s1
InChIKeyOVPXEWCXPWGQAL-JURIHQFCSA-N
XLogP1.90
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one with MolForge

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Launch Full Analysis

Related Compounds

N-[(4-fluorophenyl)methyl]-4-hydroxy-1-isopropyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 57395697
7-[(4-Fluorophenyl)methyl]-4-hydroxy-2-oxo-N-[2-(1-piperidinyl)ethyl]-1,2-dihydro-1,5-naphthyridine-3-carboxamide
CID 54702923
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1H-1,5-naphthyridine-3-carboxamide
CID 58882931
7-[(4-fluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxo-N-[3-(1-pyrrolidinyl)propyl]-1,2-dihydro-1,5-naphthyridine-3-carboxamide
CID 69481987
3-ethyl-7-[[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
CID 168276307
1-cyclopentyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxamide
CID 57390406
7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-(3-pyrrolidin-1-ylpropyl)-1H-1,5-naphthyridine-3-carboxamide
CID 71541474
(3R)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 118736776
(4R)-4-[(4-amino-1-piperidinyl)methyl]-3-fluoro-4-hydroxy-4,5-dihydro-7H-pyrrolo[3,2,1-de]-1,5-naphthyridin-7-one
CID 23633344
(4S)-4-[(4-amino-1-piperidinyl)methyl]-3,8-difluoro-4-hydroxy-4,5-dihydro-7H-pyrrolo[3,2,1-de]-1,5-naphthyridin-7-one
CID 23633410
(3S)-5-fluoro-3-hydroxy-3-[[4-(1,8-naphthyridin-2-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 23633615
(3S)-3-[[4-(2,1,3-benzothiadiazol-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-3-hydroxy-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 23633688

Frequently Asked Questions

What is the IUPAC name of (3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of (3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 25022402) is (3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for (3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for (3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NC/C=C/c2ccccn2)CC1.
What is the InChIKey of (3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is OVPXEWCXPWGQAL-JURIHQFCSA-N. The full InChI is InChI=1S/C24H26FN5O2/c25-19-14-28-20-6-7-21(31)30-16-24(32,22(19)23(20)30)15-29-12-8-18(9-13-29)27-11-3-5-17-4-1-2-10-26-17/h1-7,10,14,18,27,32H,8-9,11-13,15-16H2/b5-3+/t24-/m0/s1.
What are the key properties of (3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
(3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 435.50 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-fluoro-3-hydroxy-3-[[4-[[(E)-3-pyridin-2-ylprop-2-enyl]amino]piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 25022402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).