(10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C20H18ClFN2O2 — CID 95055483

IUPAC(10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCC[C@@H]1Cn2c(C(=O)NCc3ccc(F)cc3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C20H18ClFN2O2/c1-2-14-11-24-17(9-15-16(21)7-8-18(26-14)19(15)24)20(25)23-10-12-3-5-13(22)6-4-12/h3-9,14H,2,10-11H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyYMQCFPJUWOFHDX-CQSZACIVSA-N
MW372.83 g/mol
LogP4.53
Rot. Bonds4

About (10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

(10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 95055483) has the molecular formula C20H18ClFN2O2 and a molecular weight of 372.83 g/mol. Its IUPAC name is (10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound Name(10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID95055483
Molecular FormulaC20H18ClFN2O2
Molecular Weight372.83 g/mol
Exact Mass372.10
IUPAC Name(10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCC[C@@H]1Cn2c(C(=O)NCc3ccc(F)cc3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C20H18ClFN2O2/c1-2-14-11-24-17(9-15-16(21)7-8-18(26-14)19(15)24)20(25)23-10-12-3-5-13(22)6-4-12/h3-9,14H,2,10-11H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyYMQCFPJUWOFHDX-CQSZACIVSA-N
XLogP4.53
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide with MolForge

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Related Compounds

(10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95055502
(10S)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95055477
(10R)-5-chloro-10-ethyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95063398
(10R)-5-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95063404
(10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 95063322
N-[(4-ethoxyphenyl)methyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 53049730
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 53049727
5-chloro-N-[(2,5-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 20916454
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CID 841148
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CID 108997703
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109483

Frequently Asked Questions

What is the IUPAC name of (10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The IUPAC name of (10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 95055483) is (10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.
What is the SMILES notation for (10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The canonical SMILES for (10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is CC[C@@H]1Cn2c(C(=O)NCc3ccc(F)cc3)cc3c(Cl)ccc(c32)O1.
What is the InChIKey of (10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is YMQCFPJUWOFHDX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18ClFN2O2/c1-2-14-11-24-17(9-15-16(21)7-8-18(26-14)19(15)24)20(25)23-10-12-3-5-13(22)6-4-12/h3-9,14H,2,10-11H2,1H3,(H,23,25)/t14-/m1/s1.
What are the key properties of (10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
(10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 372.83 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-5-chloro-10-ethyl-N-[(4-fluorophenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 95055483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).