(5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

C15H14BrFN4O — CID 170106979

IUPAC(5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESCC[C@@H]1CNc2c(Br)c(F)cc3ncc4c(c23)n1c(=O)n4C
InChIInChI=1S/C15H14BrFN4O/c1-3-7-5-19-13-11-9(4-8(17)12(13)16)18-6-10-14(11)21(7)15(22)20(10)2/h4,6-7,19H,3,5H2,1-2H3/t7-/m1/s1
InChIKeyBHTPDUCDLICMCS-SSDOTTSWSA-N
MW365.21 g/mol
LogP3.17
Rot. Bonds1

About (5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one

(5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one (PubChem CID 170106979) has the molecular formula C15H14BrFN4O and a molecular weight of 365.21 g/mol. Its IUPAC name is (5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one.

Molecular Properties

Compound Name(5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
PubChem CID170106979
Molecular FormulaC15H14BrFN4O
Molecular Weight365.21 g/mol
Exact Mass364.03
IUPAC Name(5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one
SMILESCC[C@@H]1CNc2c(Br)c(F)cc3ncc4c(c23)n1c(=O)n4C
InChIInChI=1S/C15H14BrFN4O/c1-3-7-5-19-13-11-9(4-8(17)12(13)16)18-6-10-14(11)21(7)15(22)20(10)2/h4,6-7,19H,3,5H2,1-2H3/t7-/m1/s1
InChIKeyBHTPDUCDLICMCS-SSDOTTSWSA-N
XLogP3.17
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The IUPAC name of (5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one (CID 170106979) is (5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one.
What is the SMILES notation for (5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The canonical SMILES for (5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one is CC[C@@H]1CNc2c(Br)c(F)cc3ncc4c(c23)n1c(=O)n4C.
What is the InChIKey of (5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
The InChIKey is BHTPDUCDLICMCS-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H14BrFN4O/c1-3-7-5-19-13-11-9(4-8(17)12(13)16)18-6-10-14(11)21(7)15(22)20(10)2/h4,6-7,19H,3,5H2,1-2H3/t7-/m1/s1.
What are the key properties of (5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one?
(5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one has a molecular weight of 365.21 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-bromo-5-ethyl-10-fluoro-2-methyl-2,4,7,13-tetrazatetracyclo[6.6.2.04,15.012,16]hexadeca-1(15),8(16),9,11,13-pentaen-3-one is sourced from PubChem (CID 170106979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).