(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

C25H25FN6O2 — CID 23633615

IUPAC(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
SMILESO=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2ccc3cccnc3n2)CC1
InChIInChI=1S/C25H25FN6O2/c26-19-13-29-20-5-6-21(33)32-15-25(34,22(19)23(20)32)14-31-10-7-17(8-11-31)28-12-18-4-3-16-2-1-9-27-24(16)30-18/h1-6,9,13,17,28,34H,7-8,10-12,14-15H2/t25-/m0/s1
InChIKeyRBWMEQQOEVDWAT-VWLOTQADSA-N
MW460.51 g/mol
LogP1.93
Rot. Bonds5

About (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

(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 (PubChem CID 23633615) 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-(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.

Molecular Properties

Compound Name(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
PubChem CID23633615
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name(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
SMILESO=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2ccc3cccnc3n2)CC1
InChIInChI=1S/C25H25FN6O2/c26-19-13-29-20-5-6-21(33)32-15-25(34,22(19)23(20)32)14-31-10-7-17(8-11-31)28-12-18-4-3-16-2-1-9-27-24(16)30-18/h1-6,9,13,17,28,34H,7-8,10-12,14-15H2/t25-/m0/s1
InChIKeyRBWMEQQOEVDWAT-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

Analyze (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 with MolForge

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Related Compounds

6-(2-hydroxyethyl)-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-8-ol
CID 68313681
2-[[8-(4-Methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-5,6,7,8-tetrahydro-1,6-naphthyridin-8-ol
CID 68314142
US11124518, Example 25
CID 137464234
2-Ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138523103
7-((6-(4-hydroxy-1-methylpiperidin-4-yl)pyridin-2-yl)amino)-4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 156163162
(3R)-5-fluoro-3-hydroxy-3-[[4-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-ylmethylamino)-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 118736762
3-[3-[4-[(4-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 14207126
N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-6,7,8,9-tetrahydropyrrolo[3,2-f][1,7]naphthyridin-1-yl]ethyl]acetamide
CID 21916686
6-[[[1-[[(3R)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 23633272
6-[[[1-[[(3S)-5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 23633273
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2ccc3cccnc3n2)CC1.
What is the InChIKey of (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?
The InChIKey is RBWMEQQOEVDWAT-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25FN6O2/c26-19-13-29-20-5-6-21(33)32-15-25(34,22(19)23(20)32)14-31-10-7-17(8-11-31)28-12-18-4-3-16-2-1-9-27-24(16)30-18/h1-6,9,13,17,28,34H,7-8,10-12,14-15H2/t25-/m0/s1.
What are the key properties of (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?
(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 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-(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 is sourced from PubChem (CID 23633615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).