(14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene

C23H25NO — CID 5319963

IUPAC(14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene
SMILESCc1cc2c3ccccc3n3c2c2c1O[C@]1(C)CC[C@@H]([C@H]2C1)C3(C)C
InChIInChI=1S/C23H25NO/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25-21(13)19)10-9-17(16)22(24,2)3/h5-8,11,16-17H,9-10,12H2,1-4H3/t16-,17+,23-/m1/s1
InChIKeyYPSWCORASQDCJM-SAHWJRBASA-N
MW331.46 g/mol
LogP5.89
Rot. Bonds

About (14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene

(14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene (PubChem CID 5319963) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is (14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene.

Molecular Properties

Compound Name(14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene
PubChem CID5319963
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name(14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene
SMILESCc1cc2c3ccccc3n3c2c2c1O[C@]1(C)CC[C@@H]([C@H]2C1)C3(C)C
InChIInChI=1S/C23H25NO/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25-21(13)19)10-9-17(16)22(24,2)3/h5-8,11,16-17H,9-10,12H2,1-4H3/t16-,17+,23-/m1/s1
InChIKeyYPSWCORASQDCJM-SAHWJRBASA-N
XLogP5.89
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene?
The IUPAC name of (14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene (CID 5319963) is (14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene.
What is the SMILES notation for (14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene?
The canonical SMILES for (14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene is Cc1cc2c3ccccc3n3c2c2c1O[C@]1(C)CC[C@@H]([C@H]2C1)C3(C)C.
What is the InChIKey of (14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene?
The InChIKey is YPSWCORASQDCJM-SAHWJRBASA-N. The full InChI is InChI=1S/C23H25NO/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25-21(13)19)10-9-17(16)22(24,2)3/h5-8,11,16-17H,9-10,12H2,1-4H3/t16-,17+,23-/m1/s1.
What are the key properties of (14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene?
(14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene has a molecular weight of 331.46 g/mol, XLogP of 5.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (14S,17R,19R)-3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6,8,10-hexaene is sourced from PubChem (CID 5319963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).