(1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C21H22ClFN2O3 — CID 155910897

IUPAC(1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1cccc(OCc3c(F)cccc3Cl)c1)C2
InChIInChI=1S/C21H22ClFN2O3/c22-19-5-2-6-20(23)18(19)13-28-17-4-1-3-14(7-17)8-25-9-15-11-27-12-16(10-25)24-21(15)26/h1-7,15-16H,8-13H2,(H,24,26)/t15-,16+/m1/s1
InChIKeyCMKQKFXZPXWKRX-CVEARBPZSA-N
MW404.87 g/mol
LogP3.00
Rot. Bonds5

About (1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155910897) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is (1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155910897
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name(1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESO=C1N[C@@H]2COC[C@H]1CN(Cc1cccc(OCc3c(F)cccc3Cl)c1)C2
InChIInChI=1S/C21H22ClFN2O3/c22-19-5-2-6-20(23)18(19)13-28-17-4-1-3-14(7-17)8-25-9-15-11-27-12-16(10-25)24-21(15)26/h1-7,15-16H,8-13H2,(H,24,26)/t15-,16+/m1/s1
InChIKeyCMKQKFXZPXWKRX-CVEARBPZSA-N
XLogP3.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135091806
(1S,5R)-7-[[3-(trifluoromethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 137338024
(1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135104810
(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155918308
(1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135094383
(1S,5R)-7-[(2-methoxypyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155914255
formic acid;(1S,5R)-7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155971785
(1S,5R)-7-[(6-methoxy-2-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155910832
1-chloro-3-fluoro-2-[(3-methylphenoxy)methyl]benzene
CID 60627894
7-[(2-chloro-6-fluorophenyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 178142063
formic acid;(1S,5R)-7-(3-phenylmethoxypropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155972462
2-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-(oxan-4-yl)imidazole
CID 154566107

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155910897) is (1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is O=C1N[C@@H]2COC[C@H]1CN(Cc1cccc(OCc3c(F)cccc3Cl)c1)C2.
What is the InChIKey of (1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is CMKQKFXZPXWKRX-CVEARBPZSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c22-19-5-2-6-20(23)18(19)13-28-17-4-1-3-14(7-17)8-25-9-15-11-27-12-16(10-25)24-21(15)26/h1-7,15-16H,8-13H2,(H,24,26)/t15-,16+/m1/s1.
What are the key properties of (1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 404.87 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155910897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).