(3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone

C23H24ClN3O3S — CID 171987358

IUPAC(3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone
SMILESCC1(C)Cc2c(nc(Cl)c3sc(C(=O)c4ccc(N5CCOCC5)cc4)c(N)c23)CO1
InChIInChI=1S/C23H24ClN3O3S/c1-23(2)11-15-16(12-30-23)26-22(24)20-17(15)18(25)21(31-20)19(28)13-3-5-14(6-4-13)27-7-9-29-10-8-27/h3-6H,7-12,25H2,1-2H3
InChIKeyQFJACHNKYFRMJJ-UHFFFAOYSA-N
MW457.98 g/mol
LogP4.45
Rot. Bonds3

About (3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone

(3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone (PubChem CID 171987358) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is (3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone.

Molecular Properties

Compound Name(3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone
PubChem CID171987358
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name(3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone
SMILESCC1(C)Cc2c(nc(Cl)c3sc(C(=O)c4ccc(N5CCOCC5)cc4)c(N)c23)CO1
InChIInChI=1S/C23H24ClN3O3S/c1-23(2)11-15-16(12-30-23)26-22(24)20-17(15)18(25)21(31-20)19(28)13-3-5-14(6-4-13)27-7-9-29-10-8-27/h3-6H,7-12,25H2,1-2H3
InChIKeyQFJACHNKYFRMJJ-UHFFFAOYSA-N
XLogP4.45
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-amino-7-bromo-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone
CID 171987470
(3-amino-12,12-dimethyl-8-morpholin-4-yl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
CID 1090721
N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide
CID 23735142
(3-amino-12,12-dimethyl-8-morpholin-4-yl-5,11-dithia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
CID 5152628
(3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone
CID 4905090
14-(4-chlorophenyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 1387916
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230
3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
CID 3791228
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
[4-(dimethylamino)phenyl]-(4-morpholin-4-ylphenyl)methanone
CID 101130657
4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 2946743
(1-amino-7-methyl-5-morpholin-4-yl-8,9-dihydro-6H-thieno[2,3-c][2,7]naphthyridin-2-yl)-phenylmethanone
CID 39047303

Frequently Asked Questions

What is the IUPAC name of (3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone?
The IUPAC name of (3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone (CID 171987358) is (3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone.
What is the SMILES notation for (3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone?
The canonical SMILES for (3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone is CC1(C)Cc2c(nc(Cl)c3sc(C(=O)c4ccc(N5CCOCC5)cc4)c(N)c23)CO1.
What is the InChIKey of (3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone?
The InChIKey is QFJACHNKYFRMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-23(2)11-15-16(12-30-23)26-22(24)20-17(15)18(25)21(31-20)19(28)13-3-5-14(6-4-13)27-7-9-29-10-8-27/h3-6H,7-12,25H2,1-2H3.
What are the key properties of (3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone?
(3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone has a molecular weight of 457.98 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone is sourced from PubChem (CID 171987358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).