10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine

C19H20BrNO — CID 67909236

IUPAC10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine
SMILESCOc1cc2c(cc1Br)C(C)CC1NCc3ccccc3C21
InChIInChI=1S/C19H20BrNO/c1-11-7-17-19(13-6-4-3-5-12(13)10-21-17)15-9-18(22-2)16(20)8-14(11)15/h3-6,8-9,11,17,19,21H,7,10H2,1-2H3
InChIKeyXFFXYVISAMLTTM-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.57
Rot. Bonds1

About 10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine

10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine (PubChem CID 67909236) has the molecular formula C19H20BrNO and a molecular weight of 358.28 g/mol. Its IUPAC name is 10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine.

Molecular Properties

Compound Name10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine
PubChem CID67909236
Molecular FormulaC19H20BrNO
Molecular Weight358.28 g/mol
Exact Mass357.07
IUPAC Name10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine
SMILESCOc1cc2c(cc1Br)C(C)CC1NCc3ccccc3C21
InChIInChI=1S/C19H20BrNO/c1-11-7-17-19(13-6-4-3-5-12(13)10-21-17)15-9-18(22-2)16(20)8-14(11)15/h3-6,8-9,11,17,19,21H,7,10H2,1-2H3
InChIKeyXFFXYVISAMLTTM-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine?
The IUPAC name of 10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine (CID 67909236) is 10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine.
What is the SMILES notation for 10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine?
The canonical SMILES for 10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine is COc1cc2c(cc1Br)C(C)CC1NCc3ccccc3C21.
What is the InChIKey of 10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine?
The InChIKey is XFFXYVISAMLTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO/c1-11-7-17-19(13-6-4-3-5-12(13)10-21-17)15-9-18(22-2)16(20)8-14(11)15/h3-6,8-9,11,17,19,21H,7,10H2,1-2H3.
What are the key properties of 10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine?
10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine has a molecular weight of 358.28 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-11-methoxy-8-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine is sourced from PubChem (CID 67909236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).