deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine

C33H27FI2N4O3 — CID 157341553

IUPACdeuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine
SMILESNc1cccc2cccnc12.O=C(Nc1cccc2cccnc12)c1ccc(I)cc1.O=C(O)c1ccc(I)cc1.[2H]CF
InChIInChI=1S/C16H11IN2O.C9H8N2.C7H5IO2.CH3F/c17-13-8-6-12(7-9-13)16(20)19-14-5-1-3-11-4-2-10-18-15(11)14;10-8-5-1-3-7-4-2-6-11-9(7)8;8-6-3-1-5(2-4-6)7(9)10;1-2/h1-10H,(H,19,20);1-6H,10H2;1-4H,(H,9,10);1H3/i;;;1D
InChIKeyBGLNTUYDWXZQDU-PBJKEDEQSA-N
MW801.42 g/mol
LogP8.48
Rot. Bonds3

About deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine

deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine (PubChem CID 157341553) has the molecular formula C33H27FI2N4O3 and a molecular weight of 801.42 g/mol. Its IUPAC name is deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine.

Molecular Properties

Compound Namedeuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine
PubChem CID157341553
Molecular FormulaC33H27FI2N4O3
Molecular Weight801.42 g/mol
Exact Mass801.02
IUPAC Namedeuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine
SMILESNc1cccc2cccnc12.O=C(Nc1cccc2cccnc12)c1ccc(I)cc1.O=C(O)c1ccc(I)cc1.[2H]CF
InChIInChI=1S/C16H11IN2O.C9H8N2.C7H5IO2.CH3F/c17-13-8-6-12(7-9-13)16(20)19-14-5-1-3-11-4-2-10-18-15(11)14;10-8-5-1-3-7-4-2-6-11-9(7)8;8-6-3-1-5(2-4-6)7(9)10;1-2/h1-10H,(H,19,20);1-6H,10H2;1-4H,(H,9,10);1H3/i;;;1D
InChIKeyBGLNTUYDWXZQDU-PBJKEDEQSA-N
XLogP8.48
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.42
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine with MolForge

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Launch Full Analysis

Related Compounds

5-(3-Aminophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253460
3-[(3-Fluorophenyl)methyl]-4-[[3-(quinolin-8-ylmethyl)benzoyl]amino]benzoic acid
CID 44585901
3-(3-Acetamidophenyl)-5-quinolin-6-ylbenzoic acid
CID 145974542
2-(Quinolin-8-ylcarbamoyl)benzoic acid
CID 697966
3-[[4-(Quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoic acid
CID 57880844
4-(Quinolin-8-ylcarbamoyl)benzoic acid
CID 16759558
3-(3-Acetamidophenyl)-5-quinolin-7-yl-benzoic acid
CID 131955108
Methyl 3-fluoro-4-(quinolin-8-ylcarbamoyl)benzoate
CID 135057717
Methyl 3,5-difluoro-4-(quinolin-8-ylcarbamoyl)benzoate
CID 135059188
Flufenamic acid 2,2'-bipyridine (2:1) co-crystal
CID 168341670
2-[2-(N-(8-quinolyl)carbamoyl)phenyl]benzoic acid
CID 1077882
Methyl 4-[(quinolin-8-yl)carbamoyl]benzoate
CID 6490173

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine?
The IUPAC name of deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine (CID 157341553) is deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine.
What is the SMILES notation for deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine?
The canonical SMILES for deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine is Nc1cccc2cccnc12.O=C(Nc1cccc2cccnc12)c1ccc(I)cc1.O=C(O)c1ccc(I)cc1.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine?
The InChIKey is BGLNTUYDWXZQDU-PBJKEDEQSA-N. The full InChI is InChI=1S/C16H11IN2O.C9H8N2.C7H5IO2.CH3F/c17-13-8-6-12(7-9-13)16(20)19-14-5-1-3-11-4-2-10-18-15(11)14;10-8-5-1-3-7-4-2-6-11-9(7)8;8-6-3-1-5(2-4-6)7(9)10;1-2/h1-10H,(H,19,20);1-6H,10H2;1-4H,(H,9,10);1H3/i;;;1D.
What are the key properties of deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine?
deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine has a molecular weight of 801.42 g/mol, XLogP of 8.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;4-iodobenzoic acid;4-iodo-N-quinolin-8-ylbenzamide;quinolin-8-amine is sourced from PubChem (CID 157341553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).