(1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C22H24FN3O3 — CID 54661717

IUPAC(1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NC1CCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1N2
InChIInChI=1S/C22H24FN3O3/c23-13-6-4-12(5-7-13)15-8-9-18-20-19(21(28)24-14-2-1-3-14)16(11-27)17(25-20)10-26(18)22(15)29/h4-9,14,16-17,19-20,25,27H,1-3,10-11H2,(H,24,28)/t16-,17-,19+,20+/m0/s1
InChIKeyUTHKTPOINHBEPT-RAUXBKROSA-N
MW397.45 g/mol
LogP1.57
Rot. Bonds4

About (1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54661717) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is (1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54661717
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name(1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESO=C(NC1CCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1N2
InChIInChI=1S/C22H24FN3O3/c23-13-6-4-12(5-7-13)15-8-9-18-20-19(21(28)24-14-2-1-3-14)16(11-27)17(25-20)10-26(18)22(15)29/h4-9,14,16-17,19-20,25,27H,1-3,10-11H2,(H,24,28)/t16-,17-,19+,20+/m0/s1
InChIKeyUTHKTPOINHBEPT-RAUXBKROSA-N
XLogP1.57
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

(1S,9R,10R,11R)-N-cyclohexyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661834
(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
(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663180
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-N-(2,3-dihydro-1H-inden-2-yl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664743
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-phenyl-N-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662213
(2S,3S,3aR,9bR)-N-cyclobutyl-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-(pyridin-2-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661083
(2S,3S,3aR,9bR)-N-cyclopentyl-1-[2-(dimethylamino)acetyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662769
(2S,3S,3aR,9bR)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664533
(1S,9R,10R,11R)-5-(cyclohexen-1-yl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662178
(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
(1S,9R,10R,11R)-N-cyclobutyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662971
(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663762

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54661717) is (1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is O=C(NC1CCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1N2.
What is the InChIKey of (1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is UTHKTPOINHBEPT-RAUXBKROSA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-13-6-4-12(5-7-13)15-8-9-18-20-19(21(28)24-14-2-1-3-14)16(11-27)17(25-20)10-26(18)22(15)29/h4-9,14,16-17,19-20,25,27H,1-3,10-11H2,(H,24,28)/t16-,17-,19+,20+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-N-cyclobutyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54661717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).