2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile

C18H17BrN2O4 — CID 91541354

IUPAC2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
SMILESC[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Br)c1)C[C@H]2O
InChIInChI=1S/C18H17BrN2O4/c1-17-12(22)7-18(25-17)4-5-24-16-14(18)13(17)15(23)21(16)10-3-2-9(8-20)11(19)6-10/h2-3,6,12-14,16,22H,4-5,7H2,1H3/t12-,13-,14+,16+,17-,18+/m1/s1
InChIKeyFIWLSMKWASPVGX-OFUSBLFOSA-N
MW405.25 g/mol
LogP1.94
Rot. Bonds1

About 2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile

2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile (PubChem CID 91541354) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is 2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
PubChem CID91541354
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile
SMILESC[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Br)c1)C[C@H]2O
InChIInChI=1S/C18H17BrN2O4/c1-17-12(22)7-18(25-17)4-5-24-16-14(18)13(17)15(23)21(16)10-3-2-9(8-20)11(19)6-10/h2-3,6,12-14,16,22H,4-5,7H2,1H3/t12-,13-,14+,16+,17-,18+/m1/s1
InChIKeyFIWLSMKWASPVGX-OFUSBLFOSA-N
XLogP1.94
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile?
The IUPAC name of 2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile (CID 91541354) is 2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile?
The canonical SMILES for 2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile is C[C@]12O[C@@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(Br)c1)C[C@H]2O.
What is the InChIKey of 2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile?
The InChIKey is FIWLSMKWASPVGX-OFUSBLFOSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-17-12(22)7-18(25-17)4-5-24-16-14(18)13(17)15(23)21(16)10-3-2-9(8-20)11(19)6-10/h2-3,6,12-14,16,22H,4-5,7H2,1H3/t12-,13-,14+,16+,17-,18+/m1/s1.
What are the key properties of 2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile?
2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile has a molecular weight of 405.25 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1S,3R,4S,5S,8S,12R)-3-hydroxy-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-7-yl]benzonitrile is sourced from PubChem (CID 91541354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).