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

C19H14BrNO — CID 71023324

IUPAC4-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
SMILESCC1(C)c2cc(Br)oc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C19H14BrNO/c1-19(2)13-8-5-7-12-11-6-3-4-9-15(11)21(17(12)13)18-14(19)10-16(20)22-18/h3-10H,1-2H3
InChIKeyOHCXYHHGWMASKS-UHFFFAOYSA-N
MW352.23 g/mol
LogP5.78
Rot. Bonds

About 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

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 (PubChem CID 71023324) has the molecular formula C19H14BrNO and a molecular weight of 352.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID71023324
Molecular FormulaC19H14BrNO
Molecular Weight352.23 g/mol
Exact Mass351.03
IUPAC Name4-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
SMILESCC1(C)c2cc(Br)oc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C19H14BrNO/c1-19(2)13-8-5-7-12-11-6-3-4-9-15(11)21(17(12)13)18-14(19)10-16(20)22-18/h3-10H,1-2H3
InChIKeyOHCXYHHGWMASKS-UHFFFAOYSA-N
XLogP5.78
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.23
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
(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
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
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
5,5,21,21-tetramethyl-3,19-dipyridin-2-yl-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 126682600
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
20,20-dimethyl-4-azahexacyclo[11.7.0.02,4.03,11.05,10.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene
CID 90278208

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(Br)oc2-n2c3ccccc3c3cccc1c32.
What is the InChIKey of 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?
The InChIKey is OHCXYHHGWMASKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO/c1-19(2)13-8-5-7-12-11-6-3-4-9-15(11)21(17(12)13)18-14(19)10-16(20)22-18/h3-10H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 352.23 g/mol, XLogP of 5.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71023324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).