[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate

C25H28ClNO4 — CID 130439235

IUPAC[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(Cl)cc4)CC(C)[C@@]31CCN(C)C2
InChIInChI=1S/C25H28ClNO4/c1-15-12-19(30-24(28)16-4-7-18(26)8-5-16)13-21-25(15)10-11-27(2)14-17-6-9-20(29-3)23(31-21)22(17)25/h4-9,15,19,21H,10-14H2,1-3H3/t15?,19-,21?,25+/m0/s1
InChIKeyYRPFJWKRFZZSQN-OIIHCQOLSA-N
MW441.96 g/mol
LogP4.84
Rot. Bonds3

About [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate

[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate (PubChem CID 130439235) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate
PubChem CID130439235
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate
SMILESCOc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(Cl)cc4)CC(C)[C@@]31CCN(C)C2
InChIInChI=1S/C25H28ClNO4/c1-15-12-19(30-24(28)16-4-7-18(26)8-5-16)13-21-25(15)10-11-27(2)14-17-6-9-20(29-3)23(31-21)22(17)25/h4-9,15,19,21H,10-14H2,1-3H3/t15?,19-,21?,25+/m0/s1
InChIKeyYRPFJWKRFZZSQN-OIIHCQOLSA-N
XLogP4.84
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate?
The IUPAC name of [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate (CID 130439235) is [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate.
What is the SMILES notation for [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate?
The canonical SMILES for [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate is COc1ccc2c3c1OC1C[C@@H](OC(=O)c4ccc(Cl)cc4)CC(C)[C@@]31CCN(C)C2.
What is the InChIKey of [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate?
The InChIKey is YRPFJWKRFZZSQN-OIIHCQOLSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-15-12-19(30-24(28)16-4-7-18(26)8-5-16)13-21-25(15)10-11-27(2)14-17-6-9-20(29-3)23(31-21)22(17)25/h4-9,15,19,21H,10-14H2,1-3H3/t15?,19-,21?,25+/m0/s1.
What are the key properties of [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate?
[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate has a molecular weight of 441.96 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate is sourced from PubChem (CID 130439235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).