methyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate

C21H20ClN3O3S — CID 57344528

IUPACmethyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21
InChIInChI=1S/C21H20ClN3O3S/c1-10-12(3)29-20-16(10)18(13-5-7-14(22)8-6-13)24-15(9-23-21(26)27-4)19-17(20)11(2)25-28-19/h5-8,15H,9H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKeyLAAMDQXQFBZHPI-HNNXBMFYSA-N
MW429.93 g/mol
LogP5.23
Rot. Bonds3

About methyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate

methyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate (PubChem CID 57344528) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is methyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate
PubChem CID57344528
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Namemethyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21
InChIInChI=1S/C21H20ClN3O3S/c1-10-12(3)29-20-16(10)18(13-5-7-14(22)8-6-13)24-15(9-23-21(26)27-4)19-17(20)11(2)25-28-19/h5-8,15H,9H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKeyLAAMDQXQFBZHPI-HNNXBMFYSA-N
XLogP5.23
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate (CID 57344528) is methyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate is COC(=O)NC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21.
What is the InChIKey of methyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate?
The InChIKey is LAAMDQXQFBZHPI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-10-12(3)29-20-16(10)18(13-5-7-14(22)8-6-13)24-15(9-23-21(26)27-4)19-17(20)11(2)25-28-19/h5-8,15H,9H2,1-4H3,(H,23,26)/t15-/m0/s1.
What are the key properties of methyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate?
methyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate has a molecular weight of 429.93 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]methyl]carbamate is sourced from PubChem (CID 57344528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).