(3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone

C15H17ClFNO3 — CID 98811724

IUPAC(3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
SMILESCO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO3/c1-20-14-12-4-5-13(14)21-7-6-18(12)15(19)9-2-3-11(17)10(16)8-9/h2-3,8,12-14H,4-7H2,1H3/t12-,13-,14+/m1/s1
InChIKeyOIWZGTNUANQPIS-MCIONIFRSA-N
MW313.76 g/mol
LogP2.50
Rot. Bonds2

About (3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone

(3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone (PubChem CID 98811724) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
PubChem CID98811724
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name(3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
SMILESCO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO3/c1-20-14-12-4-5-13(14)21-7-6-18(12)15(19)9-2-3-11(17)10(16)8-9/h2-3,8,12-14H,4-7H2,1H3/t12-,13-,14+/m1/s1
InChIKeyOIWZGTNUANQPIS-MCIONIFRSA-N
XLogP2.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone with MolForge

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Related Compounds

(2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811866
(3-chloro-4-fluorophenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 82878824
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879068
[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-quinolin-2-ylmethanone
CID 98811679
N-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-methoxy-N-(oxan-4-yl)acetamide
CID 91906169
(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 134074577
[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-quinolin-4-ylmethanone
CID 98811723
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,4-diethoxyphenyl)methanone
CID 60557376
(3-chloro-4-fluorophenyl)-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 86781661
5-[(3,4-difluorophenyl)methyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131643381
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-amino-3-methoxyphenyl)methanone
CID 104782789
[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone
CID 124840951

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone (CID 98811724) is (3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone is CO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The InChIKey is OIWZGTNUANQPIS-MCIONIFRSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-20-14-12-4-5-13(14)21-7-6-18(12)15(19)9-2-3-11(17)10(16)8-9/h2-3,8,12-14H,4-7H2,1H3/t12-,13-,14+/m1/s1.
What are the key properties of (3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
(3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone has a molecular weight of 313.76 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone is sourced from PubChem (CID 98811724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).