(1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C20H21ClN2O5 — CID 2054136

IUPAC(1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cc(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc(Cl)cc23)cc(OC)c1OC
InChIInChI=1S/C20H21ClN2O5/c1-20-10-14(13-7-11(21)5-6-15(13)28-20)22-19(24)23(20)12-8-16(25-2)18(27-4)17(9-12)26-3/h5-9,14H,10H2,1-4H3,(H,22,24)/t14-,20-/m0/s1
InChIKeyPDUNEZHAPMCMTC-XOBRGWDASA-N
MW404.85 g/mol
LogP4.14
Rot. Bonds4

About (1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 2054136) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is (1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID2054136
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name(1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cc(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc(Cl)cc23)cc(OC)c1OC
InChIInChI=1S/C20H21ClN2O5/c1-20-10-14(13-7-11(21)5-6-15(13)28-20)22-19(24)23(20)12-8-16(25-2)18(27-4)17(9-12)26-3/h5-9,14H,10H2,1-4H3,(H,22,24)/t14-,20-/m0/s1
InChIKeyPDUNEZHAPMCMTC-XOBRGWDASA-N
XLogP4.14
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 2054136) is (1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1cc(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc(Cl)cc23)cc(OC)c1OC.
What is the InChIKey of (1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is PDUNEZHAPMCMTC-XOBRGWDASA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-20-10-14(13-7-11(21)5-6-15(13)28-20)22-19(24)23(20)12-8-16(25-2)18(27-4)17(9-12)26-3/h5-9,14H,10H2,1-4H3,(H,22,24)/t14-,20-/m0/s1.
What are the key properties of (1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 404.85 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 2054136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).