(20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one

C27H27NO4 — CID 40853429

IUPAC(20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one
SMILESCOc1cccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)c1
InChIInChI=1S/C27H27NO4/c1-27(2)13-22-26(23(29)14-27)20(16-5-4-6-18(9-16)30-3)11-21-19-12-25-24(31-15-32-25)10-17(19)7-8-28(21)22/h4-6,9-12,20H,7-8,13-15H2,1-3H3/t20-/m1/s1
InChIKeyKKBDZNJFNMHIIW-HXUWFJFHSA-N
MW429.52 g/mol
LogP5.06
Rot. Bonds2

About (20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one

(20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one (PubChem CID 40853429) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one.

Molecular Properties

Compound Name(20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one
PubChem CID40853429
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one
SMILESCOc1cccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)c1
InChIInChI=1S/C27H27NO4/c1-27(2)13-22-26(23(29)14-27)20(16-5-4-6-18(9-16)30-3)11-21-19-12-25-24(31-15-32-25)10-17(19)7-8-28(21)22/h4-6,9-12,20H,7-8,13-15H2,1-3H3/t20-/m1/s1
InChIKeyKKBDZNJFNMHIIW-HXUWFJFHSA-N
XLogP5.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one?
The IUPAC name of (20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one (CID 40853429) is (20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one.
What is the SMILES notation for (20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one?
The canonical SMILES for (20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one is COc1cccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CC(C)(C)C3)OCO5)c1.
What is the InChIKey of (20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one?
The InChIKey is KKBDZNJFNMHIIW-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27NO4/c1-27(2)13-22-26(23(29)14-27)20(16-5-4-6-18(9-16)30-3)11-21-19-12-25-24(31-15-32-25)10-17(19)7-8-28(21)22/h4-6,9-12,20H,7-8,13-15H2,1-3H3/t20-/m1/s1.
What are the key properties of (20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one?
(20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one has a molecular weight of 429.52 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-20-(3-methoxyphenyl)-16,16-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,14(19)-pentaen-18-one is sourced from PubChem (CID 40853429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).