(6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

C17H22N2O3 — CID 75529038

IUPAC(6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
SMILESCC(C)CC(=O)N1CC[C@H]2COC(=O)N2c2ccccc2C1
InChIInChI=1S/C17H22N2O3/c1-12(2)9-16(20)18-8-7-14-11-22-17(21)19(14)15-6-4-3-5-13(15)10-18/h3-6,12,14H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyJPODUFYYQDTCJM-AWEZNQCLSA-N
MW302.37 g/mol
LogP2.79
Rot. Bonds2

About (6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

(6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (PubChem CID 75529038) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.

Molecular Properties

Compound Name(6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
PubChem CID75529038
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
SMILESCC(C)CC(=O)N1CC[C@H]2COC(=O)N2c2ccccc2C1
InChIInChI=1S/C17H22N2O3/c1-12(2)9-16(20)18-8-7-14-11-22-17(21)19(14)15-6-4-3-5-13(15)10-18/h3-6,12,14H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyJPODUFYYQDTCJM-AWEZNQCLSA-N
XLogP2.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The IUPAC name of (6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (CID 75529038) is (6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.
What is the SMILES notation for (6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The canonical SMILES for (6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is CC(C)CC(=O)N1CC[C@H]2COC(=O)N2c2ccccc2C1.
What is the InChIKey of (6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The InChIKey is JPODUFYYQDTCJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12(2)9-16(20)18-8-7-14-11-22-17(21)19(14)15-6-4-3-5-13(15)10-18/h3-6,12,14H,7-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
(6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one has a molecular weight of 302.37 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is sourced from PubChem (CID 75529038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).