(2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene

C16H19BrN2O — CID 3067246

IUPAC(2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
SMILESCCCN1CCO[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIInChI=1S/C16H19BrN2O/c1-2-6-19-7-8-20-15-10-4-3-5-12-14(10)11(9-13(15)19)16(17)18-12/h3-5,13,15,18H,2,6-9H2,1H3/t13-,15-/m1/s1
InChIKeyGHUKWEAJCPSIQW-UKRRQHHQSA-N
MW335.25 g/mol
LogP3.64
Rot. Bonds2

About (2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene

(2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene (PubChem CID 3067246) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is (2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene.

Molecular Properties

Compound Name(2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
PubChem CID3067246
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name(2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
SMILESCCCN1CCO[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIInChI=1S/C16H19BrN2O/c1-2-6-19-7-8-20-15-10-4-3-5-12-14(10)11(9-13(15)19)16(17)18-12/h3-5,13,15,18H,2,6-9H2,1H3/t13-,15-/m1/s1
InChIKeyGHUKWEAJCPSIQW-UKRRQHHQSA-N
XLogP3.64
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
The IUPAC name of (2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene (CID 3067246) is (2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene.
What is the SMILES notation for (2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
The canonical SMILES for (2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene is CCCN1CCO[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]21.
What is the InChIKey of (2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
The InChIKey is GHUKWEAJCPSIQW-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-2-6-19-7-8-20-15-10-4-3-5-12-14(10)11(9-13(15)19)16(17)18-12/h3-5,13,15,18H,2,6-9H2,1H3/t13-,15-/m1/s1.
What are the key properties of (2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
(2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene has a molecular weight of 335.25 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-10-bromo-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene is sourced from PubChem (CID 3067246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).