(3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

C14H16N2O5 — CID 160854336

IUPAC(3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESCCC(=O)c1cn2c(c(O)c1=O)C(=O)N1[C@H](CO[C@@H]1C)C2
InChIInChI=1S/C14H16N2O5/c1-3-10(17)9-5-15-4-8-6-21-7(2)16(8)14(20)11(15)13(19)12(9)18/h5,7-8,19H,3-4,6H2,1-2H3/t7-,8+/m1/s1
InChIKeyKSRGITWHZLEIQV-SFYZADRCSA-N
MW292.29 g/mol
LogP0.35
Rot. Bonds2

About (3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

(3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 160854336) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.

Molecular Properties

Compound Name(3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID160854336
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESCCC(=O)c1cn2c(c(O)c1=O)C(=O)N1[C@H](CO[C@@H]1C)C2
InChIInChI=1S/C14H16N2O5/c1-3-10(17)9-5-15-4-8-6-21-7(2)16(8)14(20)11(15)13(19)12(9)18/h5,7-8,19H,3-4,6H2,1-2H3/t7-,8+/m1/s1
InChIKeyKSRGITWHZLEIQV-SFYZADRCSA-N
XLogP0.35
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 122696193
(3S,6S)-11-hydroxy-6-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 91208249
(3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 163204720
(3S,7R)-N-(cyclohexylmethyl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 118592022
(3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71592911
(2S,7R,10R)-14-[3-(2,4-difluorophenyl)propanoyl]-16-hydroxy-9-oxa-1,12-diazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-15,18-dione
CID 148937723
(1S,11R,13S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14-methyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328406
(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-10-hydroxy-6-(hydroxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 147745713
(3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 91565419
13,13-difluoro-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 175757461
(3R,6S)-6-tert-butyl-N-[(4-fluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713669
(3S)-N-[(3,5-difluoro-4-pyridinyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 167013504

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The IUPAC name of (3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (CID 160854336) is (3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.
What is the SMILES notation for (3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The canonical SMILES for (3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is CCC(=O)c1cn2c(c(O)c1=O)C(=O)N1[C@H](CO[C@@H]1C)C2.
What is the InChIKey of (3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is KSRGITWHZLEIQV-SFYZADRCSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-3-10(17)9-5-15-4-8-6-21-7(2)16(8)14(20)11(15)13(19)12(9)18/h5,7-8,19H,3-4,6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
(3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione has a molecular weight of 292.29 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-10-hydroxy-6-methyl-12-propanoyl-5-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 160854336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).