15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene

C28H21NO — CID 145018358

IUPAC15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene
SMILESCC1(C)C2=CC(C=c3c(oc4ccccc34)=C2)c2cc3c(cc21)[nH]c1ccccc13
InChIInChI=1S/C28H21NO/c1-28(2)17-11-16(12-22-19-8-4-6-10-26(19)30-27(22)13-17)20-14-21-18-7-3-5-9-24(18)29-25(21)15-23(20)28/h3-16,29H,1-2H3
InChIKeyITWOJAMIEFDHSR-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.64
Rot. Bonds

About 15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene

15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene (PubChem CID 145018358) has the molecular formula C28H21NO and a molecular weight of 387.48 g/mol. Its IUPAC name is 15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene.

Molecular Properties

Compound Name15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene
PubChem CID145018358
Molecular FormulaC28H21NO
Molecular Weight387.48 g/mol
Exact Mass387.16
IUPAC Name15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene
SMILESCC1(C)C2=CC(C=c3c(oc4ccccc34)=C2)c2cc3c(cc21)[nH]c1ccccc13
InChIInChI=1S/C28H21NO/c1-28(2)17-11-16(12-22-19-8-4-6-10-26(19)30-27(22)13-17)20-14-21-18-7-3-5-9-24(18)29-25(21)15-23(20)28/h3-16,29H,1-2H3
InChIKeyITWOJAMIEFDHSR-UHFFFAOYSA-N
XLogP5.64
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene?
The IUPAC name of 15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene (CID 145018358) is 15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene.
What is the SMILES notation for 15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene?
The canonical SMILES for 15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene is CC1(C)C2=CC(C=c3c(oc4ccccc34)=C2)c2cc3c(cc21)[nH]c1ccccc13.
What is the InChIKey of 15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene?
The InChIKey is ITWOJAMIEFDHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO/c1-28(2)17-11-16(12-22-19-8-4-6-10-26(19)30-27(22)13-17)20-14-21-18-7-3-5-9-24(18)29-25(21)15-23(20)28/h3-16,29H,1-2H3.
What are the key properties of 15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene?
15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene has a molecular weight of 387.48 g/mol, XLogP of 5.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dimethyl-19-oxa-11-azaheptacyclo[14.11.1.02,14.04,12.05,10.018,26.020,25]octacosa-2(14),3,5,7,9,12,16(28),17,20,22,24,26-dodecaene is sourced from PubChem (CID 145018358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).