(1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C19H27FN2O3S — CID 110199347

IUPAC(1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(S(=O)(=O)Cc2ccccc2F)[C@H]2CCC[C@@H]12
InChIInChI=1S/C19H27FN2O3S/c20-17-10-4-3-8-15(17)14-26(24,25)22-13-6-2-1-5-12-21-19(23)16-9-7-11-18(16)22/h3-4,8,10,16,18H,1-2,5-7,9,11-14H2,(H,21,23)/t16-,18+/m1/s1
InChIKeyIPAAKYPNDMQFPR-AEFFLSMTSA-N
MW382.50 g/mol
LogP2.82
Rot. Bonds3

About (1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199347) has the molecular formula C19H27FN2O3S and a molecular weight of 382.50 g/mol. Its IUPAC name is (1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199347
Molecular FormulaC19H27FN2O3S
Molecular Weight382.50 g/mol
Exact Mass382.17
IUPAC Name(1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(S(=O)(=O)Cc2ccccc2F)[C@H]2CCC[C@@H]12
InChIInChI=1S/C19H27FN2O3S/c20-17-10-4-3-8-15(17)14-26(24,25)22-13-6-2-1-5-12-21-19(23)16-9-7-11-18(16)22/h3-4,8,10,16,18H,1-2,5-7,9,11-14H2,(H,21,23)/t16-,18+/m1/s1
InChIKeyIPAAKYPNDMQFPR-AEFFLSMTSA-N
XLogP2.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199347) is (1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN(S(=O)(=O)Cc2ccccc2F)[C@H]2CCC[C@@H]12.
What is the InChIKey of (1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is IPAAKYPNDMQFPR-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H27FN2O3S/c20-17-10-4-3-8-15(17)14-26(24,25)22-13-6-2-1-5-12-21-19(23)16-9-7-11-18(16)22/h3-4,8,10,16,18H,1-2,5-7,9,11-14H2,(H,21,23)/t16-,18+/m1/s1.
What are the key properties of (1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 382.50 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[(2-fluorophenyl)methylsulfonyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).