(5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

C19H16N4O3S — CID 23657393

IUPAC(5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
SMILESCOc1ccc(-n2cnc3c(sc4ncc5c(c43)NC[C@@H](C)O5)c2=O)cc1
InChIInChI=1S/C19H16N4O3S/c1-10-7-20-15-13(26-10)8-21-18-14(15)16-17(27-18)19(24)23(9-22-16)11-3-5-12(25-2)6-4-11/h3-6,8-10,20H,7H2,1-2H3/t10-/m1/s1
InChIKeyCHFHHUHLAQEBOY-SNVBAGLBSA-N
MW380.43 g/mol
LogP3.20
Rot. Bonds2

About (5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

(5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (PubChem CID 23657393) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is (5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name(5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
PubChem CID23657393
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name(5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
SMILESCOc1ccc(-n2cnc3c(sc4ncc5c(c43)NC[C@@H](C)O5)c2=O)cc1
InChIInChI=1S/C19H16N4O3S/c1-10-7-20-15-13(26-10)8-21-18-14(15)16-17(27-18)19(24)23(9-22-16)11-3-5-12(25-2)6-4-11/h3-6,8-10,20H,7H2,1-2H3/t10-/m1/s1
InChIKeyCHFHHUHLAQEBOY-SNVBAGLBSA-N
XLogP3.20
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[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 (5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The IUPAC name of (5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one (CID 23657393) is (5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one.
What is the SMILES notation for (5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The canonical SMILES for (5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is COc1ccc(-n2cnc3c(sc4ncc5c(c43)NC[C@@H](C)O5)c2=O)cc1.
What is the InChIKey of (5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
The InChIKey is CHFHHUHLAQEBOY-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-10-7-20-15-13(26-10)8-21-18-14(15)16-17(27-18)19(24)23(9-22-16)11-3-5-12(25-2)6-4-11/h3-6,8-10,20H,7H2,1-2H3/t10-/m1/s1.
What are the key properties of (5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one?
(5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one has a molecular weight of 380.43 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-14-(4-methoxyphenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one is sourced from PubChem (CID 23657393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).