[6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride

C35H46ClFN2O4 — CID 21439282

IUPAC[6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride
SMILESCC(CCCc1ccc(F)cc1)c1cc(OC(=O)CCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2C2CCN1CC2.Cl
InChIInChI=1S/C35H45FN2O4.ClH/c1-24(6-4-7-25-9-11-28(36)12-10-25)27-22-29(41-31(39)8-5-15-37-18-20-40-21-19-37)33-30(23-27)42-35(2,3)34-32(33)26-13-16-38(34)17-14-26;/h9-12,22-24,26H,4-8,13-21H2,1-3H3;1H
InChIKeyRHLQDAKNCXNKDH-UHFFFAOYSA-N
MW613.21 g/mol
LogP7.00
Rot. Bonds10

About [6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride

[6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride (PubChem CID 21439282) has the molecular formula C35H46ClFN2O4 and a molecular weight of 613.21 g/mol. Its IUPAC name is [6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride.

Molecular Properties

Compound Name[6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride
PubChem CID21439282
Molecular FormulaC35H46ClFN2O4
Molecular Weight613.21 g/mol
Exact Mass612.31
IUPAC Name[6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride
SMILESCC(CCCc1ccc(F)cc1)c1cc(OC(=O)CCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2C2CCN1CC2.Cl
InChIInChI=1S/C35H45FN2O4.ClH/c1-24(6-4-7-25-9-11-28(36)12-10-25)27-22-29(41-31(39)8-5-15-37-18-20-40-21-19-37)33-30(23-27)42-35(2,3)34-32(33)26-13-16-38(34)17-14-26;/h9-12,22-24,26H,4-8,13-21H2,1-3H3;1H
InChIKeyRHLQDAKNCXNKDH-UHFFFAOYSA-N
XLogP7.00
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.21
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride?
The IUPAC name of [6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride (CID 21439282) is [6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride.
What is the SMILES notation for [6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride?
The canonical SMILES for [6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride is CC(CCCc1ccc(F)cc1)c1cc(OC(=O)CCCN2CCOCC2)c2c(c1)OC(C)(C)C1=C2C2CCN1CC2.Cl.
What is the InChIKey of [6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride?
The InChIKey is RHLQDAKNCXNKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN2O4.ClH/c1-24(6-4-7-25-9-11-28(36)12-10-25)27-22-29(41-31(39)8-5-15-37-18-20-40-21-19-37)33-30(23-27)42-35(2,3)34-32(33)26-13-16-38(34)17-14-26;/h9-12,22-24,26H,4-8,13-21H2,1-3H3;1H.
What are the key properties of [6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride?
[6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride has a molecular weight of 613.21 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(4-fluorophenyl)pentan-2-yl]-10,10-dimethyl-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-4-yl] 4-morpholin-4-ylbutanoate;hydrochloride is sourced from PubChem (CID 21439282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).