(1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

C23H26FN3O4 — CID 54661967

IUPAC(1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESCN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1
InChIInChI=1S/C23H26FN3O4/c1-25-19-12-27-18(6-5-16(22(27)29)14-3-2-4-15(24)11-14)21(25)20(17(19)13-28)23(30)26-7-9-31-10-8-26/h2-6,11,17,19-21,28H,7-10,12-13H2,1H3/t17-,19-,20+,21+/m0/s1
InChIKeyLIPPLQAPJWOFIW-MJUUVYJYSA-N
MW427.48 g/mol
LogP1.11
Rot. Bonds3

About (1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

(1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (PubChem CID 54661967) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is (1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
PubChem CID54661967
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name(1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESCN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1
InChIInChI=1S/C23H26FN3O4/c1-25-19-12-27-18(6-5-16(22(27)29)14-3-2-4-15(24)11-14)21(25)20(17(19)13-28)23(30)26-7-9-31-10-8-26/h2-6,11,17,19-21,28H,7-10,12-13H2,1H3/t17-,19-,20+,21+/m0/s1
InChIKeyLIPPLQAPJWOFIW-MJUUVYJYSA-N
XLogP1.11
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one with MolForge

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

Launch Full Analysis

Related Compounds

(1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663311
(1S,9R,10R,11R)-12-ethyl-5-(2-fluorophenyl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661622
(1R,9S,10S,11S)-10-(hydroxymethyl)-5-(4-methoxyphenyl)-12-methyl-11-(piperidine-1-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663265
(1R,9S,10S,11S)-11-(4-benzylpiperidine-1-carbonyl)-10-(hydroxymethyl)-12-methyl-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54660869
(1S,9R,10R,11R)-12-acetyl-N-(cyclopropylmethyl)-5-(3-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663085
(1R,9S,10S,11S)-5-(3-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662445
(2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54662594
(1R,9S,10S,11S)-N-cyclohexyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664708
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-(2-methoxyethyl)-12-methyl-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661982
(2S,3S,3aR,9bR)-N-cyclohexyl-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-methyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664760
(2R,3R,3aS,9bS)-7-(3-fluorophenyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662071
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-5-phenyl-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664224

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The IUPAC name of (1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (CID 54661967) is (1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The canonical SMILES for (1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is CN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1.
What is the InChIKey of (1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The InChIKey is LIPPLQAPJWOFIW-MJUUVYJYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-25-19-12-27-18(6-5-16(22(27)29)14-3-2-4-15(24)11-14)21(25)20(17(19)13-28)23(30)26-7-9-31-10-8-26/h2-6,11,17,19-21,28H,7-10,12-13H2,1H3/t17-,19-,20+,21+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
(1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one has a molecular weight of 427.48 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is sourced from PubChem (CID 54661967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).