(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

C27H26ClNO3 — CID 130342009

IUPAC(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
SMILESCC(C)(C(=O)OCN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1)c1ccccc1
InChIInChI=1S/C27H26ClNO3/c1-27(2,18-8-4-3-5-9-18)26(30)31-17-29-15-22-20-10-6-7-11-24(20)32-25-13-12-19(28)14-21(25)23(22)16-29/h3-14,22-23H,15-17H2,1-2H3
InChIKeyICOJJHUZSGMZIA-UHFFFAOYSA-N
MW447.96 g/mol
LogP6.11
Rot. Bonds4

About (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

(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 (PubChem CID 130342009) has the molecular formula C27H26ClNO3 and a molecular weight of 447.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130342009
Molecular FormulaC27H26ClNO3
Molecular Weight447.96 g/mol
Exact Mass447.16
IUPAC Name(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
SMILESCC(C)(C(=O)OCN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1)c1ccccc1
InChIInChI=1S/C27H26ClNO3/c1-27(2,18-8-4-3-5-9-18)26(30)31-17-29-15-22-20-10-6-7-11-24(20)32-25-13-12-19(28)14-21(25)23(22)16-29/h3-14,22-23H,15-17H2,1-2H3
InChIKeyICOJJHUZSGMZIA-UHFFFAOYSA-N
XLogP6.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C(=O)OCN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is ICOJJHUZSGMZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO3/c1-27(2,18-8-4-3-5-9-18)26(30)31-17-29-15-22-20-10-6-7-11-24(20)32-25-13-12-19(28)14-21(25)23(22)16-29/h3-14,22-23H,15-17H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 447.96 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130342009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).