(14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione

C14H14N2O4 — CID 145470926

IUPAC(14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione
SMILESCN1C(=O)Cc2c1ccc1c2C[C@H]2C(CO)OC(=O)N12
InChIInChI=1S/C14H14N2O4/c1-15-9-2-3-10-7(8(9)5-13(15)18)4-11-12(6-17)20-14(19)16(10)11/h2-3,11-12,17H,4-6H2,1H3/t11-,12?/m0/s1
InChIKeyMSJYGXWNXKMFCT-PXYINDEMSA-N
MW274.28 g/mol
LogP0.45
Rot. Bonds1

About (14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione

(14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione (PubChem CID 145470926) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione.

Molecular Properties

Compound Name(14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione
PubChem CID145470926
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione
SMILESCN1C(=O)Cc2c1ccc1c2C[C@H]2C(CO)OC(=O)N12
InChIInChI=1S/C14H14N2O4/c1-15-9-2-3-10-7(8(9)5-13(15)18)4-11-12(6-17)20-14(19)16(10)11/h2-3,11-12,17H,4-6H2,1H3/t11-,12?/m0/s1
InChIKeyMSJYGXWNXKMFCT-PXYINDEMSA-N
XLogP0.45
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione?
The IUPAC name of (14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione (CID 145470926) is (14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione.
What is the SMILES notation for (14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione?
The canonical SMILES for (14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione is CN1C(=O)Cc2c1ccc1c2C[C@H]2C(CO)OC(=O)N12.
What is the InChIKey of (14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione?
The InChIKey is MSJYGXWNXKMFCT-PXYINDEMSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-15-9-2-3-10-7(8(9)5-13(15)18)4-11-12(6-17)20-14(19)16(10)11/h2-3,11-12,17H,4-6H2,1H3/t11-,12?/m0/s1.
What are the key properties of (14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione?
(14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione has a molecular weight of 274.28 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-13-(hydroxymethyl)-5-methyl-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),7-triene-4,11-dione is sourced from PubChem (CID 145470926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).