14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

C23H23ClN4O3S — CID 4860384

IUPAC14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
SMILESCc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCO)nc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C23H23ClN4O3S/c1-12-16-11-31-23(2,3)10-15(16)17-18-19(32-20(17)26-12)21(30)28(22(27-18)25-7-8-29)14-6-4-5-13(24)9-14/h4-6,9,29H,7-8,10-11H2,1-3H3,(H,25,27)
InChIKeyUCPBPAMCTOWQPS-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.21
Rot. Bonds4

About 14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (PubChem CID 4860384) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is 14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
PubChem CID4860384
Molecular FormulaC23H23ClN4O3S
Molecular Weight470.98 g/mol
Exact Mass470.12
IUPAC Name14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
SMILESCc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCO)nc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C23H23ClN4O3S/c1-12-16-11-31-23(2,3)10-15(16)17-18-19(32-20(17)26-12)21(30)28(22(27-18)25-7-8-29)14-6-4-5-13(24)9-14/h4-6,9,29H,7-8,10-11H2,1-3H3,(H,25,27)
InChIKeyUCPBPAMCTOWQPS-UHFFFAOYSA-N
XLogP4.21
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The IUPAC name of 14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (CID 4860384) is 14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.
What is the SMILES notation for 14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The canonical SMILES for 14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCO)nc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The InChIKey is UCPBPAMCTOWQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-12-16-11-31-23(2,3)10-15(16)17-18-19(32-20(17)26-12)21(30)28(22(27-18)25-7-8-29)14-6-4-5-13(24)9-14/h4-6,9,29H,7-8,10-11H2,1-3H3,(H,25,27).
What are the key properties of 14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one has a molecular weight of 470.98 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-chlorophenyl)-15-(2-hydroxyethylamino)-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is sourced from PubChem (CID 4860384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).