10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one

C33H28ClN5O3S — CID 172588189

IUPAC10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
SMILESCSc1nc(OCc2ccccc2)c2c(n1)C(=O)c1c-2ccnc1-c1c(C2CC2)c(Cl)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C33H28ClN5O3S/c1-43-33-37-30-28(32(38-33)42-17-18-7-3-2-4-8-18)20-12-13-35-29(27(20)31(30)40)26-21-16-36-39(24-9-5-6-14-41-24)23(21)15-22(34)25(26)19-10-11-19/h2-4,7-8,12-13,15-16,19,24H,5-6,9-11,14,17H2,1H3
InChIKeyXAGIQUBBGHWYNQ-UHFFFAOYSA-N
MW610.14 g/mol
LogP7.63
Rot. Bonds7

About 10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one

10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one (PubChem CID 172588189) has the molecular formula C33H28ClN5O3S and a molecular weight of 610.14 g/mol. Its IUPAC name is 10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one.

Molecular Properties

Compound Name10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
PubChem CID172588189
Molecular FormulaC33H28ClN5O3S
Molecular Weight610.14 g/mol
Exact Mass609.16
IUPAC Name10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
SMILESCSc1nc(OCc2ccccc2)c2c(n1)C(=O)c1c-2ccnc1-c1c(C2CC2)c(Cl)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C33H28ClN5O3S/c1-43-33-37-30-28(32(38-33)42-17-18-7-3-2-4-8-18)20-12-13-35-29(27(20)31(30)40)26-21-16-36-39(24-9-5-6-14-41-24)23(21)15-22(34)25(26)19-10-11-19/h2-4,7-8,12-13,15-16,19,24H,5-6,9-11,14,17H2,1H3
InChIKeyXAGIQUBBGHWYNQ-UHFFFAOYSA-N
XLogP7.63
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.14
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one with MolForge

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Related Compounds

1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 99865061
2-methylsulfanyl-8-[1-(oxan-2-yl)indazol-4-yl]oxypyrido[3,4-d]pyrimidin-4-amine
CID 153418551
4-chloro-1-[(2R)-oxan-2-yl]pyrazolo[4,5-c]pyridine
CID 129373246
5-benzyl-1-(oxan-2-yl)indazole
CID 156734105
[5-cyclopropyl-6-(methoxymethyl)-1-(oxan-2-yl)indazol-4-yl]boronic acid
CID 171567858
benzyl N-[[1-(oxan-2-yl)indazole-4-carbonyl]amino]carbamate
CID 155167792
CID 178018564
CID 178018564
1-[(2S)-oxan-2-yl]indazole
CID 124562379
5-cyclopropyl-6-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 164534746
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid
CID 171613449
methyl 2-amino-5-chloro-3-[1-(oxan-2-yl)indazol-4-yl]oxybenzoate
CID 139345951
2-[(1R,2R)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethyl methanesulfonate
CID 171613708

Frequently Asked Questions

What is the IUPAC name of 10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
The IUPAC name of 10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one (CID 172588189) is 10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one.
What is the SMILES notation for 10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
The canonical SMILES for 10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one is CSc1nc(OCc2ccccc2)c2c(n1)C(=O)c1c-2ccnc1-c1c(C2CC2)c(Cl)cc2c1cnn2C1CCCCO1.
What is the InChIKey of 10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
The InChIKey is XAGIQUBBGHWYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN5O3S/c1-43-33-37-30-28(32(38-33)42-17-18-7-3-2-4-8-18)20-12-13-35-29(27(20)31(30)40)26-21-16-36-39(24-9-5-6-14-41-24)23(21)15-22(34)25(26)19-10-11-19/h2-4,7-8,12-13,15-16,19,24H,5-6,9-11,14,17H2,1H3.
What are the key properties of 10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one has a molecular weight of 610.14 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6-chloro-5-cyclopropyl-1-(oxan-2-yl)indazol-4-yl]-5-methylsulfanyl-3-phenylmethoxy-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one is sourced from PubChem (CID 172588189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).