CID 59843659

C20H20BNO5 — CID 59843659

IUPAC—
SMILES[B]c1ccc2c(cc1=O)[C@@H](NC=O)CCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C20H20BNO5/c1-25-17-8-11-4-7-15(22-10-23)13-9-16(24)14(21)6-5-12(13)18(11)20(27-3)19(17)26-2/h5-6,8-10,15H,4,7H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyAOLVAJSSRAXNGF-HNNXBMFYSA-N
MW365.19 g/mol
LogP1.27
Rot. Bonds5

About CID 59843659

CID 59843659 (PubChem CID 59843659) has the molecular formula C20H20BNO5 and a molecular weight of 365.19 g/mol.

Molecular Properties

Compound NameCID 59843659
PubChem CID59843659
Molecular FormulaC20H20BNO5
Molecular Weight365.19 g/mol
Exact Mass365.14
IUPAC Name—
SMILES[B]c1ccc2c(cc1=O)[C@@H](NC=O)CCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C20H20BNO5/c1-25-17-8-11-4-7-15(22-10-23)13-9-16(24)14(21)6-5-12(13)18(11)20(27-3)19(17)26-2/h5-6,8-10,15H,4,7H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyAOLVAJSSRAXNGF-HNNXBMFYSA-N
XLogP1.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(7R)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CID 638269
(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamic acid
CID 123749688
calcium;hydride;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174772575
2-methyl-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]cyclopropane-1-carboxamide
CID 71458805
N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 18397
2-fluoro-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 3335422
2-(methoxyamino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
CID 74380783
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 174948029
N-[(7S)-1,2,3-trimethoxy-10-(114C)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 91872617
N-[(7S)-1,2,3-trimethoxy-10-oxo-9-phenyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10456180
N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide
CID 634893
ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)
CID 158337737

Frequently Asked Questions

What is the IUPAC name of CID 59843659?
The IUPAC name of CID 59843659 (CID 59843659) is not available.
What is the SMILES notation for CID 59843659?
The canonical SMILES for CID 59843659 is [B]c1ccc2c(cc1=O)[C@@H](NC=O)CCc1cc(OC)c(OC)c(OC)c1-2.
What is the InChIKey of CID 59843659?
The InChIKey is AOLVAJSSRAXNGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20BNO5/c1-25-17-8-11-4-7-15(22-10-23)13-9-16(24)14(21)6-5-12(13)18(11)20(27-3)19(17)26-2/h5-6,8-10,15H,4,7H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of CID 59843659?
CID 59843659 has a molecular weight of 365.19 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59843659 is sourced from PubChem (CID 59843659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).