2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid

C22H22ClNO5 — CID 130341729

IUPAC2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid
SMILESCCCC(=O)OC(C(=O)O)N1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIInChI=1S/C22H22ClNO5/c1-2-5-20(25)29-21(22(26)27)24-11-16-14-6-3-4-7-18(14)28-19-9-8-13(23)10-15(19)17(16)12-24/h3-4,6-10,16-17,21H,2,5,11-12H2,1H3,(H,26,27)
InChIKeyAMSWEEGJTDJRSC-UHFFFAOYSA-N
MW415.87 g/mol
LogP4.38
Rot. Bonds5

About 2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid

2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid (PubChem CID 130341729) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid.

Molecular Properties

Compound Name2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid
PubChem CID130341729
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid
SMILESCCCC(=O)OC(C(=O)O)N1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1
InChIInChI=1S/C22H22ClNO5/c1-2-5-20(25)29-21(22(26)27)24-11-16-14-6-3-4-7-18(14)28-19-9-8-13(23)10-15(19)17(16)12-24/h3-4,6-10,16-17,21H,2,5,11-12H2,1H3,(H,26,27)
InChIKeyAMSWEEGJTDJRSC-UHFFFAOYSA-N
XLogP4.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid with MolForge

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Related Compounds

[1-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)-2-methylpropyl] butanoate
CID 130341560
(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl hexanoate
CID 130341470
9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 78077098
(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl 2-methyl-2-phenylpropanoate
CID 130342009
(2R,6R)-9-chloro-4-(trideuterio(113C)methyl)-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride
CID 163335309
(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl pentan-3-yl carbonate
CID 53261279
1-(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)ethyl N-ethyl-N-methylcarbamate
CID 58338650
[(2S,6S)-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl]methanol
CID 58356879
(2S,6S)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CID 44568616
(9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)methyl N-hexylcarbamate iodide
CID 53261282
(2R,6S)-9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;hydrochloride
CID 131700489
3-chloro-6-propyl-6H-benzo[b][1,4]benzoxazepine-5-carboxylic acid
CID 19018526

Frequently Asked Questions

What is the IUPAC name of 2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid?
The IUPAC name of 2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid (CID 130341729) is 2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid.
What is the SMILES notation for 2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid?
The canonical SMILES for 2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid is CCCC(=O)OC(C(=O)O)N1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.
What is the InChIKey of 2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid?
The InChIKey is AMSWEEGJTDJRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-2-5-20(25)29-21(22(26)27)24-11-16-14-6-3-4-7-18(14)28-19-9-8-13(23)10-15(19)17(16)12-24/h3-4,6-10,16-17,21H,2,5,11-12H2,1H3,(H,26,27).
What are the key properties of 2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid?
2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid has a molecular weight of 415.87 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyloxy-2-(9-chloro-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaen-4-yl)acetic acid is sourced from PubChem (CID 130341729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).