(7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid

C16H15N3O4 — CID 70548145

IUPAC(7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid
SMILESCOc1cccc2c1C(=O)N1CCC[C@H]1c1c(C(=O)O)ncn1-2
InChIInChI=1S/C16H15N3O4/c1-23-11-6-2-4-9-12(11)15(20)18-7-3-5-10(18)14-13(16(21)22)17-8-19(9)14/h2,4,6,8,10H,3,5,7H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyQBGKNCMNXBHXOB-JTQLQIEISA-N
MW313.31 g/mol
LogP1.87
Rot. Bonds2

About (7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid

(7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid (PubChem CID 70548145) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is (7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name(7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid
PubChem CID70548145
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name(7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid
SMILESCOc1cccc2c1C(=O)N1CCC[C@H]1c1c(C(=O)O)ncn1-2
InChIInChI=1S/C16H15N3O4/c1-23-11-6-2-4-9-12(11)15(20)18-7-3-5-10(18)14-13(16(21)22)17-8-19(9)14/h2,4,6,8,10H,3,5,7H2,1H3,(H,21,22)/t10-/m0/s1
InChIKeyQBGKNCMNXBHXOB-JTQLQIEISA-N
XLogP1.87
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid with MolForge

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Related Compounds

ethyl (7S)-12-oxo-14-tributylstannyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
CID 177430555
(7S)-14-bromo-N-(2-fluoroethyl)-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxamide
CID 71521430
tert-butyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate;tert-butyl (7S)-14-methoxy-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carboxylate
CID 160700294
(7S)-14-bromo-5-(3-hydroxy-3-methylbut-1-ynyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
CID 54450709
(7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide
CID 86753953
(7S)-12-oxo-3-propan-2-yl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid
CID 70043554
[(7S)-13-chloro-14-fluoro-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaen-5-yl] hydrogen carbonate
CID 70076958
2-[1-(3-methoxypyridine-2-carbonyl)piperidin-4-yl]cyclopentane-1-carboxylic acid
CID 166317595
14-bromo-5-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-yl]-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
CID 22914320
(2S)-1-(8-methoxyquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122059647
8-methoxyquinazoline-4-carboxylic acid
CID 105455920
1-cyclohexyl-4-(3-methoxypyridine-2-carbonyl)piperazin-2-one
CID 56918809

Frequently Asked Questions

What is the IUPAC name of (7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid?
The IUPAC name of (7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid (CID 70548145) is (7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid.
What is the SMILES notation for (7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid?
The canonical SMILES for (7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid is COc1cccc2c1C(=O)N1CCC[C@H]1c1c(C(=O)O)ncn1-2.
What is the InChIKey of (7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid?
The InChIKey is QBGKNCMNXBHXOB-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15N3O4/c1-23-11-6-2-4-9-12(11)15(20)18-7-3-5-10(18)14-13(16(21)22)17-8-19(9)14/h2,4,6,8,10H,3,5,7H2,1H3,(H,21,22)/t10-/m0/s1.
What are the key properties of (7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid?
(7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid has a molecular weight of 313.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-14-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid is sourced from PubChem (CID 70548145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).