(1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C19H25ClN2O2 — CID 154822882

IUPAC(1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1cc(Cl)ccc1CN1CC[C@@]23OC[C@@H](C(C)C)N2C(=O)C[C@@H]13
InChIInChI=1S/C19H25ClN2O2/c1-12(2)16-11-24-19-6-7-21(17(19)9-18(23)22(16)19)10-14-4-5-15(20)8-13(14)3/h4-5,8,12,16-17H,6-7,9-11H2,1-3H3/t16-,17+,19-/m0/s1
InChIKeyJKORBJOQTWWPLT-SCTDSRPQSA-N
MW348.87 g/mol
LogP3.21
Rot. Bonds3

About (1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154822882) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is (1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154822882
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name(1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1cc(Cl)ccc1CN1CC[C@@]23OC[C@@H](C(C)C)N2C(=O)C[C@@H]13
InChIInChI=1S/C19H25ClN2O2/c1-12(2)16-11-24-19-6-7-21(17(19)9-18(23)22(16)19)10-14-4-5-15(20)8-13(14)3/h4-5,8,12,16-17H,6-7,9-11H2,1-3H3/t16-,17+,19-/m0/s1
InChIKeyJKORBJOQTWWPLT-SCTDSRPQSA-N
XLogP3.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154822882) is (1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1cc(Cl)ccc1CN1CC[C@@]23OC[C@@H](C(C)C)N2C(=O)C[C@@H]13.
What is the InChIKey of (1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is JKORBJOQTWWPLT-SCTDSRPQSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c1-12(2)16-11-24-19-6-7-21(17(19)9-18(23)22(16)19)10-14-4-5-15(20)8-13(14)3/h4-5,8,12,16-17H,6-7,9-11H2,1-3H3/t16-,17+,19-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 348.87 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[(4-chloro-2-methylphenyl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154822882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).