2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide

C20H22ClNO4 — CID 139929146

IUPAC2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(Cl)cc1[C@H](CC(N)=O)CC2
InChIInChI=1S/C20H22ClNO4/c1-24-16-8-12-5-4-11(9-17(22)23)15-10-13(21)6-7-14(15)18(12)20(26-3)19(16)25-2/h6-8,10-11H,4-5,9H2,1-3H3,(H2,22,23)/t11-/m0/s1
InChIKeyMSWHKMRDHYIPPM-NSHDSACASA-N
MW375.85 g/mol
LogP3.94
Rot. Bonds5

About 2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide

2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide (PubChem CID 139929146) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is 2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide.

Molecular Properties

Compound Name2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide
PubChem CID139929146
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(Cl)cc1[C@H](CC(N)=O)CC2
InChIInChI=1S/C20H22ClNO4/c1-24-16-8-12-5-4-11(9-17(22)23)15-10-13(21)6-7-14(15)18(12)20(26-3)19(16)25-2/h6-8,10-11H,4-5,9H2,1-3H3,(H2,22,23)/t11-/m0/s1
InChIKeyMSWHKMRDHYIPPM-NSHDSACASA-N
XLogP3.94
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide with MolForge

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Related Compounds

2-[(7S)-1,2,3-trimethoxy-11-methyl-10-oxo-9-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 177117958
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
7-amino-10-(2-hydroxyethylamino)-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 4979296
(8R)-5,13,14,15-tetramethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-8-ol
CID 24754568
(6S)-6-(hydroxymethyl)-1,2,3,9-tetramethoxy-5,6-dihydrocyclohepta[a]naphthalen-8-one
CID 12040052
(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
N-[10-[2-(4-chlorophenyl)ethylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4837131
N-[1,2,3-trimethoxy-9-oxo-10-(2,2,2-trifluoroethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 177117977
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide?
The IUPAC name of 2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide (CID 139929146) is 2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide.
What is the SMILES notation for 2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide?
The canonical SMILES for 2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(Cl)cc1[C@H](CC(N)=O)CC2.
What is the InChIKey of 2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide?
The InChIKey is MSWHKMRDHYIPPM-NSHDSACASA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-24-16-8-12-5-4-11(9-17(22)23)15-10-13(21)6-7-14(15)18(12)20(26-3)19(16)25-2/h6-8,10-11H,4-5,9H2,1-3H3,(H2,22,23)/t11-/m0/s1.
What are the key properties of 2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide?
2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide has a molecular weight of 375.85 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-5-chloro-13,14,15-trimethoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]acetamide is sourced from PubChem (CID 139929146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).