(3S)-5-fluoro-3-hydroxy-3-[[4-(quinolin-3-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C26H26FN5O2 — CID 23633758

IUPAC(3S)-5-fluoro-3-hydroxy-3-[[4-(quinolin-3-ylmethylamino)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(NCc2cnc3ccccc3c2)CC1
InChIInChI=1S/C26H26FN5O2/c27-20-14-30-22-5-6-23(33)32-16-26(34,24(20)25(22)32)15-31-9-7-19(8-10-31)28-12-17-11-18-3-1-2-4-21(18)29-13-17/h1-6,11,13-14,19,28,34H,7-10,12,15-16H2/t26-/m0/s1
InChIKeyMIMABBMJQCWMPA-SANMLTNESA-N
MW459.53 g/mol
LogP2.54
Rot. Bonds5

About (3S)-5-fluoro-3-hydroxy-3-[[4-(quinolin-3-ylmethylamino)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-(quinolin-3-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 23633758) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is (3S)-5-fluoro-3-hydroxy-3-[[4-(quinolin-3-ylmethylamino)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-(quinolin-3-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID23633758
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name(3S)-5-fluoro-3-hydroxy-3-[[4-(quinolin-3-ylmethylamino)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(NCc2cnc3ccccc3c2)CC1
InChIInChI=1S/C26H26FN5O2/c27-20-14-30-22-5-6-23(33)32-16-26(34,24(20)25(22)32)15-31-9-7-19(8-10-31)28-12-17-11-18-3-1-2-4-21(18)29-13-17/h1-6,11,13-14,19,28,34H,7-10,12,15-16H2/t26-/m0/s1
InChIKeyMIMABBMJQCWMPA-SANMLTNESA-N
XLogP2.54
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-5-fluoro-3-hydroxy-3-[[4-(quinolin-3-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-5-fluoro-3-hydroxy-3-[[4-(quinolin-3-ylmethylamino)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-(quinolin-3-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 23633758) is (3S)-5-fluoro-3-hydroxy-3-[[4-(quinolin-3-ylmethylamino)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-(quinolin-3-ylmethylamino)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-(quinolin-3-ylmethylamino)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(NCc2cnc3ccccc3c2)CC1.
What is the InChIKey of (3S)-5-fluoro-3-hydroxy-3-[[4-(quinolin-3-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is MIMABBMJQCWMPA-SANMLTNESA-N. The full InChI is InChI=1S/C26H26FN5O2/c27-20-14-30-22-5-6-23(33)32-16-26(34,24(20)25(22)32)15-31-9-7-19(8-10-31)28-12-17-11-18-3-1-2-4-21(18)29-13-17/h1-6,11,13-14,19,28,34H,7-10,12,15-16H2/t26-/m0/s1.
What are the key properties of (3S)-5-fluoro-3-hydroxy-3-[[4-(quinolin-3-ylmethylamino)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-(quinolin-3-ylmethylamino)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 459.53 g/mol, XLogP of 2.54, 5 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-(quinolin-3-ylmethylamino)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 23633758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).