CID 174089295

C17H15BClN2O3 — CID 174089295

IUPAC—
SMILESCC1=C(C)C2=C([B]1)N=C1N(c3ccc(OCl)cc3)CC[C@@]1(O)C2=O
InChIInChI=1S/C17H15BClN2O3/c1-9-10(2)18-15-13(9)14(22)17(23)7-8-21(16(17)20-15)11-3-5-12(24-19)6-4-11/h3-6,23H,7-8H2,1-2H3/t17-/m1/s1
InChIKeyLBJAVKRPTAKGSG-QGZVFWFLSA-N
MW341.58 g/mol
LogP2.36
Rot. Bonds2

About CID 174089295

CID 174089295 (PubChem CID 174089295) has the molecular formula C17H15BClN2O3 and a molecular weight of 341.58 g/mol.

Molecular Properties

Compound NameCID 174089295
PubChem CID174089295
Molecular FormulaC17H15BClN2O3
Molecular Weight341.58 g/mol
Exact Mass341.09
IUPAC Name—
SMILESCC1=C(C)C2=C([B]1)N=C1N(c3ccc(OCl)cc3)CC[C@@]1(O)C2=O
InChIInChI=1S/C17H15BClN2O3/c1-9-10(2)18-15-13(9)14(22)17(23)7-8-21(16(17)20-15)11-3-5-12(24-19)6-4-11/h3-6,23H,7-8H2,1-2H3/t17-/m1/s1
InChIKeyLBJAVKRPTAKGSG-QGZVFWFLSA-N
XLogP2.36
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.58
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde
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7-hydroxy-4-phenyl-2,4,10,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
CID 148516761
1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one
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[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid
CID 130277434
1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
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3a-hydroxy-5-(2-methylbut-2-enylidene)-1-phenyl-3,6-dihydro-2H-pyrrolo[2,3-b]pyridin-4-one
CID 2409
(3aS)-3a-hydroxy-7-methyl-1-phenyl-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 176733611
(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 148715088
(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 153374789
(3aS)-6-fluoro-3a-hydroxy-7-methyl-1-(2-methyl-1H-indol-5-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 156697055
1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784557

Frequently Asked Questions

What is the IUPAC name of CID 174089295?
The IUPAC name of CID 174089295 (CID 174089295) is not available.
What is the SMILES notation for CID 174089295?
The canonical SMILES for CID 174089295 is CC1=C(C)C2=C([B]1)N=C1N(c3ccc(OCl)cc3)CC[C@@]1(O)C2=O.
What is the InChIKey of CID 174089295?
The InChIKey is LBJAVKRPTAKGSG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H15BClN2O3/c1-9-10(2)18-15-13(9)14(22)17(23)7-8-21(16(17)20-15)11-3-5-12(24-19)6-4-11/h3-6,23H,7-8H2,1-2H3/t17-/m1/s1.
What are the key properties of CID 174089295?
CID 174089295 has a molecular weight of 341.58 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174089295 is sourced from PubChem (CID 174089295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).