4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one

C19H17ClN4O3S — CID 135653069

IUPAC4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
SMILESCC1(C)Cc2c(sc3[nH]c(=O)n4nc(COc5ccc(Cl)cc5)nc4c23)CO1
InChIInChI=1S/C19H17ClN4O3S/c1-19(2)7-12-13(8-27-19)28-17-15(12)16-21-14(23-24(16)18(25)22-17)9-26-11-5-3-10(20)4-6-11/h3-6H,7-9H2,1-2H3,(H,22,25)
InChIKeySIHAQNDAKFGPRJ-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.72
Rot. Bonds3

About 4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one

4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one (PubChem CID 135653069) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one.

Molecular Properties

Compound Name4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
PubChem CID135653069
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Name4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
SMILESCC1(C)Cc2c(sc3[nH]c(=O)n4nc(COc5ccc(Cl)cc5)nc4c23)CO1
InChIInChI=1S/C19H17ClN4O3S/c1-19(2)7-12-13(8-27-19)28-17-15(12)16-21-14(23-24(16)18(25)22-17)9-26-11-5-3-10(20)4-6-11/h3-6H,7-9H2,1-2H3,(H,22,25)
InChIKeySIHAQNDAKFGPRJ-UHFFFAOYSA-N
XLogP3.72
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The IUPAC name of 4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one (CID 135653069) is 4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one.
What is the SMILES notation for 4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The canonical SMILES for 4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one is CC1(C)Cc2c(sc3[nH]c(=O)n4nc(COc5ccc(Cl)cc5)nc4c23)CO1.
What is the InChIKey of 4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
The InChIKey is SIHAQNDAKFGPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-19(2)7-12-13(8-27-19)28-17-15(12)16-21-14(23-24(16)18(25)22-17)9-26-11-5-3-10(20)4-6-11/h3-6H,7-9H2,1-2H3,(H,22,25).
What are the key properties of 4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one?
4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one has a molecular weight of 416.89 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenoxy)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one is sourced from PubChem (CID 135653069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).