9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C23H23N3O3S — CID 162809838

IUPAC9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCOc1ccc(CN2C(=O)C3CC(CN3Cc3nccs3)Oc3ccccc32)cc1
InChIInChI=1S/C23H23N3O3S/c1-28-17-8-6-16(7-9-17)13-26-19-4-2-3-5-21(19)29-18-12-20(23(26)27)25(14-18)15-22-24-10-11-30-22/h2-11,18,20H,12-15H2,1H3
InChIKeyCKNVJPSGGCIWEU-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.72
Rot. Bonds5

About 9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 162809838) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID162809838
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCOc1ccc(CN2C(=O)C3CC(CN3Cc3nccs3)Oc3ccccc32)cc1
InChIInChI=1S/C23H23N3O3S/c1-28-17-8-6-16(7-9-17)13-26-19-4-2-3-5-21(19)29-18-12-20(23(26)27)25(14-18)15-22-24-10-11-30-22/h2-11,18,20H,12-15H2,1H3
InChIKeyCKNVJPSGGCIWEU-UHFFFAOYSA-N
XLogP3.72
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one with MolForge

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Related Compounds

(1S,11S)-12-[(4-methoxyphenyl)methyl]-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410235
9,12-dibenzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798558
(1S,11S)-9-[(4-methoxyphenyl)methyl]-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410297
9-[(4-methoxyphenyl)methyl]-12-(pyrimidine-5-carbonyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798889
(1S,11S)-9-benzyl-12-(quinolin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410189
9-(cyclopropylmethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798511
9-(2-methoxyethyl)-12-[[4-(trifluoromethoxy)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 163000608
12-(4-methoxybenzoyl)-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162997443
(1S,11S)-9-(pyridin-2-ylmethyl)-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410283
(1S,11S)-9-(2-methoxyethyl)-12-[(6-methoxy-2-pyridinyl)methyl]-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410360
12-[(4-chlorophenyl)methyl]-9-(cyclopropylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 163003528
12-(4-methoxybenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162798371

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of 9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 162809838) is 9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.
What is the SMILES notation for 9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for 9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is COc1ccc(CN2C(=O)C3CC(CN3Cc3nccs3)Oc3ccccc32)cc1.
What is the InChIKey of 9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is CKNVJPSGGCIWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-28-17-8-6-16(7-9-17)13-26-19-4-2-3-5-21(19)29-18-12-20(23(26)27)25(14-18)15-22-24-10-11-30-22/h2-11,18,20H,12-15H2,1H3.
What are the key properties of 9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 421.52 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methyl]-12-(1,3-thiazol-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 162809838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).