[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone

C20H18ClN5O2S — CID 3064647

IUPAC[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone
SMILESCc1nnc2n1-c1sc(C(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C20H18ClN5O2S/c1-12-23-24-17-11-22-18(13-4-2-3-5-15(13)21)14-10-16(29-20(14)26(12)17)19(27)25-6-8-28-9-7-25/h2-5,10H,6-9,11H2,1H3
InChIKeyAZHYLABGKBWMMK-UHFFFAOYSA-N
MW427.92 g/mol
LogP3.11
Rot. Bonds2

About [7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone

[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone (PubChem CID 3064647) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone
PubChem CID3064647
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC Name[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone
SMILESCc1nnc2n1-c1sc(C(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C20H18ClN5O2S/c1-12-23-24-17-11-22-18(13-4-2-3-5-15(13)21)14-10-16(29-20(14)26(12)17)19(27)25-6-8-28-9-7-25/h2-5,10H,6-9,11H2,1H3
InChIKeyAZHYLABGKBWMMK-UHFFFAOYSA-N
XLogP3.11
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

2-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]acetamide
CID 3087287
4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424037
3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propyl methanesulfonate
CID 54216995
1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate
CID 15135987
9-(2-chlorophenyl)-3-methyl-N-morpholin-4-ylsulfonyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide
CID 3076800
6-chloro-4-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-1,4-benzoxazin-3-one
CID 14851884
7-(2-chlorophenyl)-13-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 19866481
ethyl 4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-13-carboxylate
CID 70600872
7-(2-chlorophenyl)-13-methyl-4-(3-phenoxyprop-1-ynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14851881
7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424032
3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid
CID 19815042
7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CID 67727830

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone (CID 3064647) is [7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone is Cc1nnc2n1-c1sc(C(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of [7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone?
The InChIKey is AZHYLABGKBWMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-12-23-24-17-11-22-18(13-4-2-3-5-15(13)21)14-10-16(29-20(14)26(12)17)19(27)25-6-8-28-9-7-25/h2-5,10H,6-9,11H2,1H3.
What are the key properties of [7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone?
[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone has a molecular weight of 427.92 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3064647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).