4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene

C20H17NO — CID 123182075

IUPAC4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene
SMILESCc1cc2c(o1)-n1c3ccccc3c3cccc(c31)C2(C)C
InChIInChI=1S/C20H17NO/c1-12-11-16-19(22-12)21-17-10-5-4-7-13(17)14-8-6-9-15(18(14)21)20(16,2)3/h4-11H,1-3H3
InChIKeyZUYTYEHQSUTXAT-UHFFFAOYSA-N
MW287.36 g/mol
LogP5.32
Rot. Bonds

About 4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene

4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene (PubChem CID 123182075) has the molecular formula C20H17NO and a molecular weight of 287.36 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene
PubChem CID123182075
Molecular FormulaC20H17NO
Molecular Weight287.36 g/mol
Exact Mass287.13
IUPAC Name4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene
SMILESCc1cc2c(o1)-n1c3ccccc3c3cccc(c31)C2(C)C
InChIInChI=1S/C20H17NO/c1-12-11-16-19(22-12)21-17-10-5-4-7-13(17)14-8-6-9-15(18(14)21)20(16,2)3/h4-11H,1-3H3
InChIKeyZUYTYEHQSUTXAT-UHFFFAOYSA-N
XLogP5.32
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.36
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene with MolForge

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Related Compounds

4-bromo-7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene
CID 71023324
13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
5-carbazol-9-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67325809
4,7,7-trimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene
CID 71023355
7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene
CID 71023200
(2Z)-2-[(7,7-dimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-N'-formyl-N'-methyl-N-phenylpropanediamide
CID 171592143
17-[5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-4H-1,2,4-triazol-3-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 146431256
13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892912
5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 171084620
2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]
CID 135140041
13,13-dimethyl-N,N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 67325570
16-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 135245562

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene?
The IUPAC name of 4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene (CID 123182075) is 4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene.
What is the SMILES notation for 4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene?
The canonical SMILES for 4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene is Cc1cc2c(o1)-n1c3ccccc3c3cccc(c31)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene?
The InChIKey is ZUYTYEHQSUTXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO/c1-12-11-16-19(22-12)21-17-10-5-4-7-13(17)14-8-6-9-15(18(14)21)20(16,2)3/h4-11H,1-3H3.
What are the key properties of 4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene?
4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene has a molecular weight of 287.36 g/mol, XLogP of 5.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaene is sourced from PubChem (CID 123182075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).