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

C24H33FN4O2 — CID 163306840

IUPAC(2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide
SMILESNC(=O)N1CCC[C@H]1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(F)c1)N1CCCC[C@@H]21
InChIInChI=1S/C24H33FN4O2/c25-19-6-3-5-16(11-19)12-22-18-13-17(20-7-1-2-9-28(20)22)14-27(15-18)23(30)21-8-4-10-29(21)24(26)31/h3,5-6,11,17-18,20-22H,1-2,4,7-10,12-15H2,(H2,26,31)/t17-,18+,20+,21+,22+/m1/s1
InChIKeyOMOXTIIUZYCFSY-NQOGSSOHSA-N
MW428.55 g/mol
LogP2.61
Rot. Bonds3

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

(2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide (PubChem CID 163306840) has the molecular formula C24H33FN4O2 and a molecular weight of 428.55 g/mol. Its IUPAC name is (2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide
PubChem CID163306840
Molecular FormulaC24H33FN4O2
Molecular Weight428.55 g/mol
Exact Mass428.26
IUPAC Name(2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide
SMILESNC(=O)N1CCC[C@H]1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(F)c1)N1CCCC[C@@H]21
InChIInChI=1S/C24H33FN4O2/c25-19-6-3-5-16(11-19)12-22-18-13-17(20-7-1-2-9-28(20)22)14-27(15-18)23(30)21-8-4-10-29(21)24(26)31/h3,5-6,11,17-18,20-22H,1-2,4,7-10,12-15H2,(H2,26,31)/t17-,18+,20+,21+,22+/m1/s1
InChIKeyOMOXTIIUZYCFSY-NQOGSSOHSA-N
XLogP2.61
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(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
(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
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
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
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
2-[[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 164698159
[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-fluorophenyl)methanone
CID 165421634
3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-5-fluorobenzonitrile
CID 163313856
2-hydroxy-1-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone
CID 165419211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide?
The IUPAC name of (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) is (2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide is NC(=O)N1CCC[C@H]1C(=O)N1C[C@H]2C[C@@H](C1)[C@H](Cc1cccc(F)c1)N1CCCC[C@@H]21.
What is the InChIKey of (2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide?
The InChIKey is OMOXTIIUZYCFSY-NQOGSSOHSA-N. The full InChI is InChI=1S/C24H33FN4O2/c25-19-6-3-5-16(11-19)12-22-18-13-17(20-7-1-2-9-28(20)22)14-27(15-18)23(30)21-8-4-10-29(21)24(26)31/h3,5-6,11,17-18,20-22H,1-2,4,7-10,12-15H2,(H2,26,31)/t17-,18+,20+,21+,22+/m1/s1.
What are the key properties of (2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide?
(2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide has a molecular weight of 428.55 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 163306840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).