(5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one

C23H30FN3O2 — CID 163313953

IUPAC(5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](C(=O)N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2CCCC[C@@H]32)N1
InChIInChI=1S/C23H30FN3O2/c24-18-5-3-4-15(10-18)11-21-17-12-16(20-6-1-2-9-27(20)21)13-26(14-17)23(29)19-7-8-22(28)25-19/h3-5,10,16-17,19-21H,1-2,6-9,11-14H2,(H,25,28)/t16-,17+,19-,20+,21+/m1/s1
InChIKeyHCACCVXASWIHLE-RKNHFHLDSA-N
MW399.51 g/mol
LogP2.35
Rot. Bonds3

About (5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one

(5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one (PubChem CID 163313953) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is (5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one
PubChem CID163313953
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name(5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one
SMILESO=C1CC[C@H](C(=O)N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2CCCC[C@@H]32)N1
InChIInChI=1S/C23H30FN3O2/c24-18-5-3-4-15(10-18)11-21-17-12-16(20-6-1-2-9-27(20)21)13-26(14-17)23(29)19-7-8-22(28)25-19/h3-5,10,16-17,19-21H,1-2,6-9,11-14H2,(H,25,28)/t16-,17+,19-,20+,21+/m1/s1
InChIKeyHCACCVXASWIHLE-RKNHFHLDSA-N
XLogP2.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one with MolForge

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Related Compounds

[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-phenylmethanone
CID 163310022
(2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide
CID 163306840
4-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 163309204
(4-chloro-1H-pyrazol-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 163304972
(2-ethylpyrimidin-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 163317594
1-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-pyrazol-1-ylethanone
CID 165418010
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;dihydrochloride
CID 171321841
[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-fluorophenyl)methanone
CID 165421634
6-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide
CID 164692094
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 163310498
5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110809733
6-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-2,4-diamine
CID 164699904

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one (CID 163313953) is (5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one is O=C1CC[C@H](C(=O)N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2CCCC[C@@H]32)N1.
What is the InChIKey of (5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one?
The InChIKey is HCACCVXASWIHLE-RKNHFHLDSA-N. The full InChI is InChI=1S/C23H30FN3O2/c24-18-5-3-4-15(10-18)11-21-17-12-16(20-6-1-2-9-27(20)21)13-26(14-17)23(29)19-7-8-22(28)25-19/h3-5,10,16-17,19-21H,1-2,6-9,11-14H2,(H,25,28)/t16-,17+,19-,20+,21+/m1/s1.
What are the key properties of (5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one?
(5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one has a molecular weight of 399.51 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 163313953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).