(3S)-5-fluoro-3-hydroxy-3-[[4-(quinoxalin-6-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C25H25FN6O2 — CID 23633762

IUPAC(3S)-5-fluoro-3-hydroxy-3-[[4-(quinoxalin-6-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(NCc2ccc3nccnc3c2)CC1
InChIInChI=1S/C25H25FN6O2/c26-18-13-30-20-3-4-22(33)32-15-25(34,23(18)24(20)32)14-31-9-5-17(6-10-31)29-12-16-1-2-19-21(11-16)28-8-7-27-19/h1-4,7-8,11,13,17,29,34H,5-6,9-10,12,14-15H2/t25-/m0/s1
InChIKeyGCVGUPDBZMJZQY-VWLOTQADSA-N
MW460.51 g/mol
LogP1.93
Rot. Bonds5

About (3S)-5-fluoro-3-hydroxy-3-[[4-(quinoxalin-6-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-(quinoxalin-6-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 23633762) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is (3S)-5-fluoro-3-hydroxy-3-[[4-(quinoxalin-6-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-(quinoxalin-6-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID23633762
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name(3S)-5-fluoro-3-hydroxy-3-[[4-(quinoxalin-6-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(NCc2ccc3nccnc3c2)CC1
InChIInChI=1S/C25H25FN6O2/c26-18-13-30-20-3-4-22(33)32-15-25(34,23(18)24(20)32)14-31-9-5-17(6-10-31)29-12-16-1-2-19-21(11-16)28-8-7-27-19/h1-4,7-8,11,13,17,29,34H,5-6,9-10,12,14-15H2/t25-/m0/s1
InChIKeyGCVGUPDBZMJZQY-VWLOTQADSA-N
XLogP1.93
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-fluoro-3-hydroxy-3-[[4-(quinoxalin-6-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-(quinoxalin-6-ylmethylamino)piperidin-1-yl]methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 23633762) is (3S)-5-fluoro-3-hydroxy-3-[[4-(quinoxalin-6-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-(quinoxalin-6-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-(quinoxalin-6-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(NCc2ccc3nccnc3c2)CC1.
What is the InChIKey of (3S)-5-fluoro-3-hydroxy-3-[[4-(quinoxalin-6-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 GCVGUPDBZMJZQY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25FN6O2/c26-18-13-30-20-3-4-22(33)32-15-25(34,23(18)24(20)32)14-31-9-5-17(6-10-31)29-12-16-1-2-19-21(11-16)28-8-7-27-19/h1-4,7-8,11,13,17,29,34H,5-6,9-10,12,14-15H2/t25-/m0/s1.
What are the key properties of (3S)-5-fluoro-3-hydroxy-3-[[4-(quinoxalin-6-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-(quinoxalin-6-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 460.51 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-fluoro-3-hydroxy-3-[[4-(quinoxalin-6-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 23633762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).