4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one

C21H27N3O3S — CID 4018544

IUPAC4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one
SMILES[H]/N=c1/c2c3c(sc2n(CCC(C)C)c(=O)n1Cc1ccco1)COC(C)(C)C3
InChIInChI=1S/C21H27N3O3S/c1-13(2)7-8-23-19-17(15-10-21(3,4)27-12-16(15)28-19)18(22)24(20(23)25)11-14-6-5-9-26-14/h5-6,9,13,22H,7-8,10-12H2,1-4H3/b22-18-
InChIKeyIRHHRHZWOXBVFF-PYCFMQQDSA-N
MW401.53 g/mol
LogP3.88
Rot. Bonds5

About 4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one

4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one (PubChem CID 4018544) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one
PubChem CID4018544
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one
SMILES[H]/N=c1/c2c3c(sc2n(CCC(C)C)c(=O)n1Cc1ccco1)COC(C)(C)C3
InChIInChI=1S/C21H27N3O3S/c1-13(2)7-8-23-19-17(15-10-21(3,4)27-12-16(15)28-19)18(22)24(20(23)25)11-14-6-5-9-26-14/h5-6,9,13,22H,7-8,10-12H2,1-4H3/b22-18-
InChIKeyIRHHRHZWOXBVFF-PYCFMQQDSA-N
XLogP3.88
TPSA73.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one?
The IUPAC name of 4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one (CID 4018544) is 4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one.
What is the SMILES notation for 4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one?
The canonical SMILES for 4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one is [H]/N=c1/c2c3c(sc2n(CCC(C)C)c(=O)n1Cc1ccco1)COC(C)(C)C3.
What is the InChIKey of 4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one?
The InChIKey is IRHHRHZWOXBVFF-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-13(2)7-8-23-19-17(15-10-21(3,4)27-12-16(15)28-19)18(22)24(20(23)25)11-14-6-5-9-26-14/h5-6,9,13,22H,7-8,10-12H2,1-4H3/b22-18-.
What are the key properties of 4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one?
4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one has a molecular weight of 401.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-3-imino-12,12-dimethyl-6-(3-methylbutyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one is sourced from PubChem (CID 4018544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).