(3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone

C15H18ClFN2O2 — CID 135108755

IUPAC(3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)c1cccc(Cl)c1F)C2
InChIInChI=1S/C15H18ClFN2O2/c1-18-5-10-6-19(7-11(18)9-21-8-10)15(20)12-3-2-4-13(16)14(12)17/h2-4,10-11H,5-9H2,1H3/t10-,11+/m1/s1
InChIKeyFTPKNIZAZRMIOV-MNOVXSKESA-N
MW312.77 g/mol
LogP1.88
Rot. Bonds1

About (3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone

(3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (PubChem CID 135108755) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
PubChem CID135108755
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name(3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)c1cccc(Cl)c1F)C2
InChIInChI=1S/C15H18ClFN2O2/c1-18-5-10-6-19(7-11(18)9-21-8-10)15(20)12-3-2-4-13(16)14(12)17/h2-4,10-11H,5-9H2,1H3/t10-,11+/m1/s1
InChIKeyFTPKNIZAZRMIOV-MNOVXSKESA-N
XLogP1.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethylphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 166624500
(3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135110010
(3,5-difluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135094345
2-(2,3-difluorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135112704
(3-chloro-5-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916077
(1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 155909223
[3-(4-hydroxyphenyl)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135099395
methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
CID 155498685
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone
CID 154916152
3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
CID 135087455
(3S,4S)-1-(3-chloro-2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984224
(2-methoxyquinolin-4-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135105873

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (CID 135108755) is (3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is CN1C[C@H]2COC[C@@H]1CN(C(=O)c1cccc(Cl)c1F)C2.
What is the InChIKey of (3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The InChIKey is FTPKNIZAZRMIOV-MNOVXSKESA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-18-5-10-6-19(7-11(18)9-21-8-10)15(20)12-3-2-4-13(16)14(12)17/h2-4,10-11H,5-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of (3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
(3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone has a molecular weight of 312.77 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is sourced from PubChem (CID 135108755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).