12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C27H17ClN2O3 — CID 101061338

IUPAC12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCc1ccc(Nc2cc(Oc3ccc(Cl)cc3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C27H17ClN2O3/c1-15-6-10-17(11-7-15)29-21-14-22(32-18-12-8-16(28)9-13-18)25-24-23(21)26(31)19-4-2-3-5-20(19)27(24)33-30-25/h2-14,29H,1H3
InChIKeyBCXBYSNLMOMTMV-UHFFFAOYSA-N
MW452.90 g/mol
LogP7.54
Rot. Bonds4

About 12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 101061338) has the molecular formula C27H17ClN2O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is 12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID101061338
Molecular FormulaC27H17ClN2O3
Molecular Weight452.90 g/mol
Exact Mass452.09
IUPAC Name12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCc1ccc(Nc2cc(Oc3ccc(Cl)cc3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C27H17ClN2O3/c1-15-6-10-17(11-7-15)29-21-14-22(32-18-12-8-16(28)9-13-18)25-24-23(21)26(31)19-4-2-3-5-20(19)27(24)33-30-25/h2-14,29H,1H3
InChIKeyBCXBYSNLMOMTMV-UHFFFAOYSA-N
XLogP7.54
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.90
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

Analyze 12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one with MolForge

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Related Compounds

12-(dimethylamino)-10-(4-methoxyanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 134148693
10-(4-methoxyanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 171785314
12-(4-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 118282787
12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 3665712
10-(4-ethoxyanilino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 4205678
10-(2,5-dimethylanilino)-12-pyrrolidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20868268
12-(benzylamino)-10-(2,5-dimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 46257130
4-(4-chloroanilino)-1-(4-methylanilino)-10-methylideneanthracen-9-one
CID 142244892
12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 46504400
10-(2-methylanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 171785311
3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid
CID 126562894
12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 46504397

Frequently Asked Questions

What is the IUPAC name of 12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 101061338) is 12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is Cc1ccc(Nc2cc(Oc3ccc(Cl)cc3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is BCXBYSNLMOMTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClN2O3/c1-15-6-10-17(11-7-15)29-21-14-22(32-18-12-8-16(28)9-13-18)25-24-23(21)26(31)19-4-2-3-5-20(19)27(24)33-30-25/h2-14,29H,1H3.
What are the key properties of 12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 452.90 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 101061338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).