N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide

C33H29FN3O3+ — CID 91086157

IUPACN-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)[N+]34CCOCC3=CNC=C3CC=CC=C34)c(F)c2)cc1
InChIInChI=1S/C33H28FN3O3/c1-22-10-12-23(13-11-22)27-7-3-4-8-28(27)32(38)36-25-14-15-29(30(34)18-25)33(39)37-16-17-40-21-26(37)20-35-19-24-6-2-5-9-31(24)37/h2-5,7-15,18-20,35H,6,16-17,21H2,1H3/p+1
InChIKeyXZSHFSRJDKQNDP-UHFFFAOYSA-O
MW534.61 g/mol
LogP6.21
Rot. Bonds4

About N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide

N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide (PubChem CID 91086157) has the molecular formula C33H29FN3O3+ and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide
PubChem CID91086157
Molecular FormulaC33H29FN3O3+
Molecular Weight534.61 g/mol
Exact Mass534.22
IUPAC NameN-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide
SMILESCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)[N+]34CCOCC3=CNC=C3CC=CC=C34)c(F)c2)cc1
InChIInChI=1S/C33H28FN3O3/c1-22-10-12-23(13-11-22)27-7-3-4-8-28(27)32(38)36-25-14-15-29(30(34)18-25)33(39)37-16-17-40-21-26(37)20-35-19-24-6-2-5-9-31(24)37/h2-5,7-15,18-20,35H,6,16-17,21H2,1H3/p+1
InChIKeyXZSHFSRJDKQNDP-UHFFFAOYSA-O
XLogP6.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide with MolForge

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Related Compounds

N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide
CID 91804077
3-[[2-(4-methylphenyl)benzoyl]amino]benzoic acid;hydrochloride
CID 70145450
N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide
CID 69151407
2-chloro-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]-N-phenylbenzamide
CID 22010862
N-[4-(ethylamino)phenyl]-2-(4-methylphenyl)benzamide
CID 141052756
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 2335239
N-(3-fluoro-4-methylphenyl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24630593
N-(4-ethoxy-3-fluorophenyl)-2-fluoro-4-methylbenzamide
CID 115678718
5-methyl-2-(4-methylphenyl)-N-phenylbenzamide
CID 173213744
2-chloro-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
CID 885992
N-(3,4-difluorophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 1012287
2-fluoro-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 577368

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide?
The IUPAC name of N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide (CID 91086157) is N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide.
What is the SMILES notation for N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide?
The canonical SMILES for N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide is Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)[N+]34CCOCC3=CNC=C3CC=CC=C34)c(F)c2)cc1.
What is the InChIKey of N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide?
The InChIKey is XZSHFSRJDKQNDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H28FN3O3/c1-22-10-12-23(13-11-22)27-7-3-4-8-28(27)32(38)36-25-14-15-29(30(34)18-25)33(39)37-16-17-40-21-26(37)20-35-19-24-6-2-5-9-31(24)37/h2-5,7-15,18-20,35H,6,16-17,21H2,1H3/p+1.
What are the key properties of N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide?
N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide has a molecular weight of 534.61 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(2,4,6,8-tetrahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-(4-methylphenyl)benzamide is sourced from PubChem (CID 91086157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).