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

C22H22ClN5O3S — CID 3064662

IUPAC3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one
SMILESCOc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)N=C2
InChIInChI=1S/C22H22ClN5O3S/c1-30-22-26-25-18-13-24-20(15-4-2-3-5-17(15)23)16-12-14(32-21(16)28(18)22)6-7-19(29)27-8-10-31-11-9-27/h2-5,12-13,20H,6-11H2,1H3
InChIKeyYSRZVJFMKDVWBW-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.30
Rot. Bonds5

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

3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 3064662) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID3064662
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one
SMILESCOc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)N=C2
InChIInChI=1S/C22H22ClN5O3S/c1-30-22-26-25-18-13-24-20(15-4-2-3-5-17(15)23)16-12-14(32-21(16)28(18)22)6-7-19(29)27-8-10-31-11-9-27/h2-5,12-13,20H,6-11H2,1H3
InChIKeyYSRZVJFMKDVWBW-UHFFFAOYSA-N
XLogP3.30
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate
CID 70370201
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
3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylpropan-1-one
CID 3721998
1-[(2R)-2-(2-chlorophenyl)morpholin-4-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 95281367
1-morpholin-4-yl-3-phenylpropan-1-one
CID 532825
1-[4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55471047
1-[2-(2-chlorophenyl)morpholin-4-yl]butan-1-one
CID 110326823
3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-morpholin-4-ylpropan-1-one
CID 110335021
3-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylpropan-1-one
CID 139029147
4,5-dimethoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonyl chloride
CID 46741506
2-(2-chlorophenoxy)-1-morpholin-4-ylethanone
CID 905479
2-(2-chlorophenyl)-1-(1,4-oxazepan-4-yl)ethanone
CID 134160663

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one (CID 3064662) is 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one is COc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)N=C2.
What is the InChIKey of 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is YSRZVJFMKDVWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-30-22-26-25-18-13-24-20(15-4-2-3-5-17(15)23)16-12-14(32-21(16)28(18)22)6-7-19(29)27-8-10-31-11-9-27/h2-5,12-13,20H,6-11H2,1H3.
What are the key properties of 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one?
3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 471.97 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,8,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 3064662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).