[9-bromo-5-[(4-fluorophenyl)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

C20H15BrFN5O — CID 135139422

IUPAC[9-bromo-5-[(4-fluorophenyl)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
SMILESOCc1ccc2c(c1)-n1nnc(Cc3ccc(F)cc3)c1Cc1c(Br)ncn1-2
InChIInChI=1S/C20H15BrFN5O/c21-20-19-9-17-15(7-12-1-4-14(22)5-2-12)24-25-27(17)18-8-13(10-28)3-6-16(18)26(19)11-23-20/h1-6,8,11,28H,7,9-10H2
InChIKeyDNHVMNPQUHZPLK-UHFFFAOYSA-N
MW440.28 g/mol
LogP3.34
Rot. Bonds3

About [9-bromo-5-[(4-fluorophenyl)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-[(4-fluorophenyl)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 135139422) has the molecular formula C20H15BrFN5O and a molecular weight of 440.28 g/mol. Its IUPAC name is [9-bromo-5-[(4-fluorophenyl)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-[(4-fluorophenyl)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 CID135139422
Molecular FormulaC20H15BrFN5O
Molecular Weight440.28 g/mol
Exact Mass439.04
IUPAC Name[9-bromo-5-[(4-fluorophenyl)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
SMILESOCc1ccc2c(c1)-n1nnc(Cc3ccc(F)cc3)c1Cc1c(Br)ncn1-2
InChIInChI=1S/C20H15BrFN5O/c21-20-19-9-17-15(7-12-1-4-14(22)5-2-12)24-25-27(17)18-8-13(10-28)3-6-16(18)26(19)11-23-20/h1-6,8,11,28H,7,9-10H2
InChIKeyDNHVMNPQUHZPLK-UHFFFAOYSA-N
XLogP3.34
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [9-bromo-5-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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 135139422) is [9-bromo-5-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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 OCc1ccc2c(c1)-n1nnc(Cc3ccc(F)cc3)c1Cc1c(Br)ncn1-2.
What is the InChIKey of [9-bromo-5-[(4-fluorophenyl)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 DNHVMNPQUHZPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN5O/c21-20-19-9-17-15(7-12-1-4-14(22)5-2-12)24-25-27(17)18-8-13(10-28)3-6-16(18)26(19)11-23-20/h1-6,8,11,28H,7,9-10H2.
What are the key properties of [9-bromo-5-[(4-fluorophenyl)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-[(4-fluorophenyl)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 440.28 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-bromo-5-[(4-fluorophenyl)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 135139422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).