7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid

C24H28ClNO3 — CID 139476766

IUPAC7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
SMILESC=CCCCCN1CCCCc2cc(Cl)ccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C24H28ClNO3/c1-2-3-4-6-13-26-14-7-5-8-18-15-21(25)11-9-20(18)17-29-23-12-10-19(24(27)28)16-22(23)26/h2,9-12,15-16H,1,3-8,13-14,17H2,(H,27,28)
InChIKeyQTXUOGODISZOOY-UHFFFAOYSA-N
MW413.95 g/mol
LogP6.12
Rot. Bonds6

About 7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid

7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid (PubChem CID 139476766) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is 7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid.

Molecular Properties

Compound Name7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
PubChem CID139476766
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
SMILESC=CCCCCN1CCCCc2cc(Cl)ccc2COc2ccc(C(=O)O)cc21
InChIInChI=1S/C24H28ClNO3/c1-2-3-4-6-13-26-14-7-5-8-18-15-21(25)11-9-20(18)17-29-23-12-10-19(24(27)28)16-22(23)26/h2,9-12,15-16H,1,3-8,13-14,17H2,(H,27,28)
InChIKeyQTXUOGODISZOOY-UHFFFAOYSA-N
XLogP6.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 139467459
1-O-tert-butyl 4-O-methyl (2S)-2-(7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl)butanedioate
CID 139477456
7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
CID 174041830
methyl 2-[7-chloro-14-[[(1R,2R,4R)-2-[(1S)-1-hydroxyprop-2-enyl]-4-methylcyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxynon-8-enoate
CID 174033044
7-chloro-14-[[(1R,2R)-2-(prop-2-enoxymethyl)cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide
CID 146599975
methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate
CID 149085769
7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
CID 126548601
(4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665669
(4S)-7-chloro-5'-[[(1R,2R)-2-(prop-2-enoxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 159513857
4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid
CID 168861218
(29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid
CID 139477871
7-chloro-5'-[[2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 137398635

Frequently Asked Questions

What is the IUPAC name of 7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid?
The IUPAC name of 7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid (CID 139476766) is 7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid.
What is the SMILES notation for 7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid?
The canonical SMILES for 7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid is C=CCCCCN1CCCCc2cc(Cl)ccc2COc2ccc(C(=O)O)cc21.
What is the InChIKey of 7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid?
The InChIKey is QTXUOGODISZOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO3/c1-2-3-4-6-13-26-14-7-5-8-18-15-21(25)11-9-20(18)17-29-23-12-10-19(24(27)28)16-22(23)26/h2,9-12,15-16H,1,3-8,13-14,17H2,(H,27,28).
What are the key properties of 7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid?
7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid has a molecular weight of 413.95 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid is sourced from PubChem (CID 139476766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).