(1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C21H29FN2O2 — CID 110199362

IUPAC(1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCN1CCCCCCN(C(=O)Cc2cccc(F)c2)[C@H]2CCC[C@H]2C1=O
InChIInChI=1S/C21H29FN2O2/c1-23-12-4-2-3-5-13-24(19-11-7-10-18(19)21(23)26)20(25)15-16-8-6-9-17(22)14-16/h6,8-9,14,18-19H,2-5,7,10-13,15H2,1H3/t18-,19+/m1/s1
InChIKeyTZQSMNDYXIMFRN-MOPGFXCFSA-N
MW360.47 g/mol
LogP3.40
Rot. Bonds2

About (1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199362) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is (1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199362
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name(1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCN1CCCCCCN(C(=O)Cc2cccc(F)c2)[C@H]2CCC[C@H]2C1=O
InChIInChI=1S/C21H29FN2O2/c1-23-12-4-2-3-5-13-24(19-11-7-10-18(19)21(23)26)20(25)15-16-8-6-9-17(22)14-16/h6,8-9,14,18-19H,2-5,7,10-13,15H2,1H3/t18-,19+/m1/s1
InChIKeyTZQSMNDYXIMFRN-MOPGFXCFSA-N
XLogP3.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199362) is (1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CN1CCCCCCN(C(=O)Cc2cccc(F)c2)[C@H]2CCC[C@H]2C1=O.
What is the InChIKey of (1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is TZQSMNDYXIMFRN-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H29FN2O2/c1-23-12-4-2-3-5-13-24(19-11-7-10-18(19)21(23)26)20(25)15-16-8-6-9-17(22)14-16/h6,8-9,14,18-19H,2-5,7,10-13,15H2,1H3/t18-,19+/m1/s1.
What are the key properties of (1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 360.47 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[2-(3-fluorophenyl)acetyl]-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).