2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid

C22H24ClNO5 — CID 154954252

IUPAC2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid
SMILESC[C@@H]1Cc2ccc(Cl)cc2-c2cc(=O)n(C(CCOC3CC3)C(=O)O)cc2CO1
InChIInChI=1S/C22H24ClNO5/c1-13-8-14-2-3-16(23)9-18(14)19-10-21(25)24(11-15(19)12-29-13)20(22(26)27)6-7-28-17-4-5-17/h2-3,9-11,13,17,20H,4-8,12H2,1H3,(H,26,27)/t13-,20?/m1/s1
InChIKeyQTNMGWFAKQBOGV-CRIUFTBBSA-N
MW417.89 g/mol
LogP3.82
Rot. Bonds6

About 2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid

2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid (PubChem CID 154954252) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is 2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid.

Molecular Properties

Compound Name2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid
PubChem CID154954252
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid
SMILESC[C@@H]1Cc2ccc(Cl)cc2-c2cc(=O)n(C(CCOC3CC3)C(=O)O)cc2CO1
InChIInChI=1S/C22H24ClNO5/c1-13-8-14-2-3-16(23)9-18(14)19-10-21(25)24(11-15(19)12-29-13)20(22(26)27)6-7-28-17-4-5-17/h2-3,9-11,13,17,20H,4-8,12H2,1H3,(H,26,27)/t13-,20?/m1/s1
InChIKeyQTNMGWFAKQBOGV-CRIUFTBBSA-N
XLogP3.82
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid?
The IUPAC name of 2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid (CID 154954252) is 2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid.
What is the SMILES notation for 2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid?
The canonical SMILES for 2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid is C[C@@H]1Cc2ccc(Cl)cc2-c2cc(=O)n(C(CCOC3CC3)C(=O)O)cc2CO1.
What is the InChIKey of 2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid?
The InChIKey is QTNMGWFAKQBOGV-CRIUFTBBSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-13-8-14-2-3-16(23)9-18(14)19-10-21(25)24(11-15(19)12-29-13)20(22(26)27)6-7-28-17-4-5-17/h2-3,9-11,13,17,20H,4-8,12H2,1H3,(H,26,27)/t13-,20?/m1/s1.
What are the key properties of 2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid?
2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid has a molecular weight of 417.89 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10R)-15-chloro-10-methyl-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-cyclopropyloxybutanoic acid is sourced from PubChem (CID 154954252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).