(9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol

C14H12BrN5O — CID 135139416

IUPAC(9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol
SMILESCc1nnn2c1Cc1c(Br)ncn1-c1ccc(CO)cc1-2
InChIInChI=1S/C14H12BrN5O/c1-8-11-5-13-14(15)16-7-19(13)10-3-2-9(6-21)4-12(10)20(11)18-17-8/h2-4,7,21H,5-6H2,1H3
InChIKeyVOHFSNANAPCJSD-UHFFFAOYSA-N
MW346.19 g/mol
LogP1.92
Rot. Bonds1

About (9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol

(9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol (PubChem CID 135139416) has the molecular formula C14H12BrN5O and a molecular weight of 346.19 g/mol. Its IUPAC name is (9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol.

Molecular Properties

Compound Name(9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol
PubChem CID135139416
Molecular FormulaC14H12BrN5O
Molecular Weight346.19 g/mol
Exact Mass345.02
IUPAC Name(9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol
SMILESCc1nnn2c1Cc1c(Br)ncn1-c1ccc(CO)cc1-2
InChIInChI=1S/C14H12BrN5O/c1-8-11-5-13-14(15)16-7-19(13)10-3-2-9(6-21)4-12(10)20(11)18-17-8/h2-4,7,21H,5-6H2,1H3
InChIKeyVOHFSNANAPCJSD-UHFFFAOYSA-N
XLogP1.92
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol?
The IUPAC name of (9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol (CID 135139416) is (9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol.
What is the SMILES notation for (9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol?
The canonical SMILES for (9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol is Cc1nnn2c1Cc1c(Br)ncn1-c1ccc(CO)cc1-2.
What is the InChIKey of (9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol?
The InChIKey is VOHFSNANAPCJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O/c1-8-11-5-13-14(15)16-7-19(13)10-3-2-9(6-21)4-12(10)20(11)18-17-8/h2-4,7,21H,5-6H2,1H3.
What are the key properties of (9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol?
(9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol has a molecular weight of 346.19 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-bromo-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol is sourced from PubChem (CID 135139416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).