(5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol

C12H16FN3O — CID 155352762

IUPAC(5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(F)=C[C@H](O)CC3
InChIInChI=1S/C12H16FN3O/c1-7-4-11-9(6-14-7)12-10(13)5-8(17)2-3-16(12)15-11/h5,7-8,14,17H,2-4,6H2,1H3/t7-,8-/m1/s1
InChIKeyOSTCJMXORIXXKC-HTQZYQBOSA-N
MW237.28 g/mol
LogP0.99
Rot. Bonds

About (5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol

(5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol (PubChem CID 155352762) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is (5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol.

Molecular Properties

Compound Name(5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol
PubChem CID155352762
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name(5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(F)=C[C@H](O)CC3
InChIInChI=1S/C12H16FN3O/c1-7-4-11-9(6-14-7)12-10(13)5-8(17)2-3-16(12)15-11/h5,7-8,14,17H,2-4,6H2,1H3/t7-,8-/m1/s1
InChIKeyOSTCJMXORIXXKC-HTQZYQBOSA-N
XLogP0.99
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,12S)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol
CID 155352886
11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 175829008
(11R)-11-methyl-4-sulfanyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167100484
(5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol
CID 165381881
2-[(5R,11R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propan-2-ol
CID 155359463
[(5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methanol
CID 155359559
(5R,11R)-5,13-dimethyl-11-(1,2-oxazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 155348669
N-[3-[1-[(11R)-11-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]phenyl]acetamide
CID 167100519
(5R,11S)-5,13-dimethyl-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 155342729
14-fluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene
CID 155352887
(11R)-4-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-(hydroxymethyl)-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167098572
3-(4-fluorophenyl)-5-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
CID 59752674

Frequently Asked Questions

What is the IUPAC name of (5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol?
The IUPAC name of (5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol (CID 155352762) is (5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol.
What is the SMILES notation for (5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol?
The canonical SMILES for (5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol is C[C@@H]1Cc2nn3c(c2CN1)C(F)=C[C@H](O)CC3.
What is the InChIKey of (5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol?
The InChIKey is OSTCJMXORIXXKC-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-7-4-11-9(6-14-7)12-10(13)5-8(17)2-3-16(12)15-11/h5,7-8,14,17H,2-4,6H2,1H3/t7-,8-/m1/s1.
What are the key properties of (5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol?
(5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol has a molecular weight of 237.28 g/mol, XLogP of 0.99, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol is sourced from PubChem (CID 155352762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).