(8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol

C14H19BrN2O — CID 115008005

IUPAC(8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol
SMILESCN1c2ccc(Br)cc2C(CO)C2CNCCC21
InChIInChI=1S/C14H19BrN2O/c1-17-13-3-2-9(15)6-10(13)12(8-18)11-7-16-5-4-14(11)17/h2-3,6,11-12,14,16,18H,4-5,7-8H2,1H3
InChIKeyWKMUWLIPSJDMND-UHFFFAOYSA-N
MW311.22 g/mol
LogP1.95
Rot. Bonds1

About (8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol

(8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol (PubChem CID 115008005) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol.

Molecular Properties

Compound Name(8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol
PubChem CID115008005
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol
SMILESCN1c2ccc(Br)cc2C(CO)C2CNCCC21
InChIInChI=1S/C14H19BrN2O/c1-17-13-3-2-9(15)6-10(13)12(8-18)11-7-16-5-4-14(11)17/h2-3,6,11-12,14,16,18H,4-5,7-8H2,1H3
InChIKeyWKMUWLIPSJDMND-UHFFFAOYSA-N
XLogP1.95
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol?
The IUPAC name of (8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol (CID 115008005) is (8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol.
What is the SMILES notation for (8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol?
The canonical SMILES for (8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol is CN1c2ccc(Br)cc2C(CO)C2CNCCC21.
What is the InChIKey of (8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol?
The InChIKey is WKMUWLIPSJDMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-17-13-3-2-9(15)6-10(13)12(8-18)11-7-16-5-4-14(11)17/h2-3,6,11-12,14,16,18H,4-5,7-8H2,1H3.
What are the key properties of (8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol?
(8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol has a molecular weight of 311.22 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-5-methyl-2,3,4,4a,10,10a-hexahydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol is sourced from PubChem (CID 115008005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).