(3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C10H10ClN3O4 — CID 177223436

IUPAC(3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)c(Cl)nn2C[C@H]2COCCN12
InChIInChI=1S/C10H10ClN3O4/c11-9-8(16)7(15)6-10(17)13-1-2-18-4-5(13)3-14(6)12-9/h5,15H,1-4H2/t5-/m0/s1
InChIKeyCMQUYYLUXYDCBW-YFKPBYRVSA-N
MW271.66 g/mol
LogP-0.54
Rot. Bonds

About (3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 177223436) has the molecular formula C10H10ClN3O4 and a molecular weight of 271.66 g/mol. Its IUPAC name is (3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID177223436
Molecular FormulaC10H10ClN3O4
Molecular Weight271.66 g/mol
Exact Mass271.04
IUPAC Name(3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)c(Cl)nn2C[C@H]2COCCN12
InChIInChI=1S/C10H10ClN3O4/c11-9-8(16)7(15)6-10(17)13-1-2-18-4-5(13)3-14(6)12-9/h5,15H,1-4H2/t5-/m0/s1
InChIKeyCMQUYYLUXYDCBW-YFKPBYRVSA-N
XLogP-0.54
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Related Compounds

(3S)-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 177223417
(3S)-11-hydroxy-13-[(1S)-1-naphthalen-2-ylethoxy]-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 177223415
11-hydroxy-14-[(1-phenylcyclopentyl)methyl]-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130451935
(3R)-11-phenylmethoxy-5-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 163595400
(10R)-4-hydroxy-6-methyl-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione
CID 130310648
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(3S)-3-methylmorpholin-4-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 163581482
(1S)-6-hydroxy-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methane;sulfane
CID 158774046
2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134282163
6-chloro-3-(oxolan-3-yl)pyrimidin-4-one
CID 114582070
5-chloro-2-formyl-3-[(3S)-oxolan-3-yl]imidazole-4-carboxylic acid
CID 146504131
(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
6-chloro-2-(3-methylmorpholin-4-yl)pyridine-3-carboxylic acid
CID 55185257

Frequently Asked Questions

What is the IUPAC name of (3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 177223436) is (3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)c(Cl)nn2C[C@H]2COCCN12.
What is the InChIKey of (3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is CMQUYYLUXYDCBW-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H10ClN3O4/c11-9-8(16)7(15)6-10(17)13-1-2-18-4-5(13)3-14(6)12-9/h5,15H,1-4H2/t5-/m0/s1.
What are the key properties of (3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 271.66 g/mol, XLogP of -0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-13-chloro-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 177223436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).