(6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C20H21ClN2O3 — CID 75529212

IUPAC(6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCOc1ccc2c(c1)CN(Cc1ccccc1Cl)CC[C@H]1COC(=O)N21
InChIInChI=1S/C20H21ClN2O3/c1-25-17-6-7-19-15(10-17)12-22(11-14-4-2-3-5-18(14)21)9-8-16-13-26-20(24)23(16)19/h2-7,10,16H,8-9,11-13H2,1H3/t16-/m0/s1
InChIKeyHHYMKUDTEKOQHI-INIZCTEOSA-N
MW372.85 g/mol
LogP4.08
Rot. Bonds3

About (6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

(6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529212) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is (6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

Compound Name(6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529212
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name(6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCOc1ccc2c(c1)CN(Cc1ccccc1Cl)CC[C@H]1COC(=O)N21
InChIInChI=1S/C20H21ClN2O3/c1-25-17-6-7-19-15(10-17)12-22(11-14-4-2-3-5-18(14)21)9-8-16-13-26-20(24)23(16)19/h2-7,10,16H,8-9,11-13H2,1H3/t16-/m0/s1
InChIKeyHHYMKUDTEKOQHI-INIZCTEOSA-N
XLogP4.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The IUPAC name of (6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529212) is (6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.
What is the SMILES notation for (6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The canonical SMILES for (6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is COc1ccc2c(c1)CN(Cc1ccccc1Cl)CC[C@H]1COC(=O)N21.
What is the InChIKey of (6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is HHYMKUDTEKOQHI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-25-17-6-7-19-15(10-17)12-22(11-14-4-2-3-5-18(14)21)9-8-16-13-26-20(24)23(16)19/h2-7,10,16H,8-9,11-13H2,1H3/t16-/m0/s1.
What are the key properties of (6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 372.85 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-[(2-chlorophenyl)methyl]-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).