(2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene

C20H25N3O — CID 42604562

IUPAC(2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene
SMILESc1ccc2c(c1)nc1n2C[C@@]23CCC[C@@H]2ON(C2CCCCC2)[C@@H]13
InChIInChI=1S/C20H25N3O/c1-2-7-14(8-3-1)23-18-19-21-15-9-4-5-10-16(15)22(19)13-20(18)12-6-11-17(20)24-23/h4-5,9-10,14,17-18H,1-3,6-8,11-13H2/t17-,18-,20-/m0/s1
InChIKeyPEEYVXWHUQFIDI-BJLQDIEVSA-N
MW323.44 g/mol
LogP4.21
Rot. Bonds1

About (2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene

(2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene (PubChem CID 42604562) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene.

Molecular Properties

Compound Name(2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene
PubChem CID42604562
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene
SMILESc1ccc2c(c1)nc1n2C[C@@]23CCC[C@@H]2ON(C2CCCCC2)[C@@H]13
InChIInChI=1S/C20H25N3O/c1-2-7-14(8-3-1)23-18-19-21-15-9-4-5-10-16(15)22(19)13-20(18)12-6-11-17(20)24-23/h4-5,9-10,14,17-18H,1-3,6-8,11-13H2/t17-,18-,20-/m0/s1
InChIKeyPEEYVXWHUQFIDI-BJLQDIEVSA-N
XLogP4.21
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene?
The IUPAC name of (2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene (CID 42604562) is (2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene.
What is the SMILES notation for (2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene?
The canonical SMILES for (2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene is c1ccc2c(c1)nc1n2C[C@@]23CCC[C@@H]2ON(C2CCCCC2)[C@@H]13.
What is the InChIKey of (2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene?
The InChIKey is PEEYVXWHUQFIDI-BJLQDIEVSA-N. The full InChI is InChI=1S/C20H25N3O/c1-2-7-14(8-3-1)23-18-19-21-15-9-4-5-10-16(15)22(19)13-20(18)12-6-11-17(20)24-23/h4-5,9-10,14,17-18H,1-3,6-8,11-13H2/t17-,18-,20-/m0/s1.
What are the key properties of (2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene?
(2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene has a molecular weight of 323.44 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,9R)-3-cyclohexyl-4-oxa-3,11,18-triazapentacyclo[9.7.0.02,9.05,9.012,17]octadeca-1(18),12,14,16-tetraene is sourced from PubChem (CID 42604562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).