(6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C18H24N2O4 — CID 75529206

IUPAC(6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCOc1ccc2c(c1)CN(C(=O)CC(C)C)CC[C@H]1COC(=O)N21
InChIInChI=1S/C18H24N2O4/c1-12(2)8-17(21)19-7-6-14-11-24-18(22)20(14)16-5-4-15(23-3)9-13(16)10-19/h4-5,9,12,14H,6-8,10-11H2,1-3H3/t14-/m0/s1
InChIKeyMAFPEJOGNBCJIK-AWEZNQCLSA-N
MW332.40 g/mol
LogP2.80
Rot. Bonds3

About (6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

(6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529206) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

Compound Name(6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529206
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCOc1ccc2c(c1)CN(C(=O)CC(C)C)CC[C@H]1COC(=O)N21
InChIInChI=1S/C18H24N2O4/c1-12(2)8-17(21)19-7-6-14-11-24-18(22)20(14)16-5-4-15(23-3)9-13(16)10-19/h4-5,9,12,14H,6-8,10-11H2,1-3H3/t14-/m0/s1
InChIKeyMAFPEJOGNBCJIK-AWEZNQCLSA-N
XLogP2.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The IUPAC name of (6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529206) is (6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.
What is the SMILES notation for (6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The canonical SMILES for (6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is COc1ccc2c(c1)CN(C(=O)CC(C)C)CC[C@H]1COC(=O)N21.
What is the InChIKey of (6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
The InChIKey is MAFPEJOGNBCJIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12(2)8-17(21)19-7-6-14-11-24-18(22)20(14)16-5-4-15(23-3)9-13(16)10-19/h4-5,9,12,14H,6-8,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of (6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 332.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-methoxy-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).