(1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C21H29FN2O3 — CID 110201201

IUPAC(1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCOc1ccc(C(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)cc1F
InChIInChI=1S/C21H29FN2O3/c1-27-19-11-10-15(14-17(19)22)21(26)24-13-7-3-2-6-12-23-20(25)16-8-4-5-9-18(16)24/h10-11,14,16,18H,2-9,12-13H2,1H3,(H,23,25)/t16-,18+/m1/s1
InChIKeyNNFZVFKUTYNBOK-AEFFLSMTSA-N
MW376.47 g/mol
LogP3.53
Rot. Bonds2

About (1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201201) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is (1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201201
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name(1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCOc1ccc(C(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)cc1F
InChIInChI=1S/C21H29FN2O3/c1-27-19-11-10-15(14-17(19)22)21(26)24-13-7-3-2-6-12-23-20(25)16-8-4-5-9-18(16)24/h10-11,14,16,18H,2-9,12-13H2,1H3,(H,23,25)/t16-,18+/m1/s1
InChIKeyNNFZVFKUTYNBOK-AEFFLSMTSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201201) is (1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is COc1ccc(C(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)cc1F.
What is the InChIKey of (1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is NNFZVFKUTYNBOK-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-27-19-11-10-15(14-17(19)22)21(26)24-13-7-3-2-6-12-23-20(25)16-8-4-5-9-18(16)24/h10-11,14,16,18H,2-9,12-13H2,1H3,(H,23,25)/t16-,18+/m1/s1.
What are the key properties of (1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 376.47 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(3-fluoro-4-methoxybenzoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).