(1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid

C16H13NO4 — CID 102447698

IUPAC(1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid
SMILESC[C@]12c3ccccc3C(=O)N1[C@H](C(=O)O)Cc1occc12
InChIInChI=1S/C16H13NO4/c1-16-10-5-3-2-4-9(10)14(18)17(16)12(15(19)20)8-13-11(16)6-7-21-13/h2-7,12H,8H2,1H3,(H,19,20)/t12-,16+/m0/s1
InChIKeyMFZUXENQOZNINA-BLLLJJGKSA-N
MW283.28 g/mol
LogP2.01
Rot. Bonds1

About (1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid

(1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid (PubChem CID 102447698) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid.

Molecular Properties

Compound Name(1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid
PubChem CID102447698
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid
SMILESC[C@]12c3ccccc3C(=O)N1[C@H](C(=O)O)Cc1occc12
InChIInChI=1S/C16H13NO4/c1-16-10-5-3-2-4-9(10)14(18)17(16)12(15(19)20)8-13-11(16)6-7-21-13/h2-7,12H,8H2,1H3,(H,19,20)/t12-,16+/m0/s1
InChIKeyMFZUXENQOZNINA-BLLLJJGKSA-N
XLogP2.01
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid with MolForge

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Related Compounds

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ethyl (3S,9bR)-9b-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
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4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid
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methyl (4R)-10b-hydroxy-6-oxo-3,4-dihydro-1H-[1,4]thiazino[3,4-a]isoindole-4-carboxylate
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3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one
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(2R,5R)-2-methyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one
CID 11439257
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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid?
The IUPAC name of (1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid (CID 102447698) is (1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid.
What is the SMILES notation for (1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid?
The canonical SMILES for (1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid is C[C@]12c3ccccc3C(=O)N1[C@H](C(=O)O)Cc1occc12.
What is the InChIKey of (1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid?
The InChIKey is MFZUXENQOZNINA-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H13NO4/c1-16-10-5-3-2-4-9(10)14(18)17(16)12(15(19)20)8-13-11(16)6-7-21-13/h2-7,12H,8H2,1H3,(H,19,20)/t12-,16+/m0/s1.
What are the key properties of (1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid?
(1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-1-methyl-10-oxo-5-oxa-9-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),3,11,13,15-pentaene-8-carboxylic acid is sourced from PubChem (CID 102447698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).