(1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C24H32FN3O3 — CID 171992012

IUPAC(1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C([C@H]1[C@@H]2C[C@@H](CN(CCc3ccc(F)cc3)C2)[C@@H]2CCCC(=O)N21)N1CC[C@H](O)C1
InChIInChI=1S/C24H32FN3O3/c25-19-6-4-16(5-7-19)8-10-26-13-17-12-18(14-26)23(24(31)27-11-9-20(29)15-27)28-21(17)2-1-3-22(28)30/h4-7,17-18,20-21,23,29H,1-3,8-15H2/t17-,18+,20-,21-,23+/m0/s1
InChIKeySETYYENCFCXNHQ-ZEVUWQFRSA-N
MW429.54 g/mol
LogP1.66
Rot. Bonds4

About (1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171992012) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is (1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171992012
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name(1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C([C@H]1[C@@H]2C[C@@H](CN(CCc3ccc(F)cc3)C2)[C@@H]2CCCC(=O)N21)N1CC[C@H](O)C1
InChIInChI=1S/C24H32FN3O3/c25-19-6-4-16(5-7-19)8-10-26-13-17-12-18(14-26)23(24(31)27-11-9-20(29)15-27)28-21(17)2-1-3-22(28)30/h4-7,17-18,20-21,23,29H,1-3,8-15H2/t17-,18+,20-,21-,23+/m0/s1
InChIKeySETYYENCFCXNHQ-ZEVUWQFRSA-N
XLogP1.66
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171992012) is (1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C([C@H]1[C@@H]2C[C@@H](CN(CCc3ccc(F)cc3)C2)[C@@H]2CCCC(=O)N21)N1CC[C@H](O)C1.
What is the InChIKey of (1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is SETYYENCFCXNHQ-ZEVUWQFRSA-N. The full InChI is InChI=1S/C24H32FN3O3/c25-19-6-4-16(5-7-19)8-10-26-13-17-12-18(14-26)23(24(31)27-11-9-20(29)15-27)28-21(17)2-1-3-22(28)30/h4-7,17-18,20-21,23,29H,1-3,8-15H2/t17-,18+,20-,21-,23+/m0/s1.
What are the key properties of (1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 429.54 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-11-[2-(4-fluorophenyl)ethyl]-8-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171992012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).