N-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide

C23H22F3N3O4 — CID 90334689

IUPACN-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCc1nc2ccc(CNC(=O)c3cccc(C(F)(F)F)c3)cc2c(=O)n1C1CCCOOC1
InChIInChI=1S/C23H22F3N3O4/c1-14-28-20-8-7-15(10-19(20)22(31)29(14)18-6-3-9-32-33-13-18)12-27-21(30)16-4-2-5-17(11-16)23(24,25)26/h2,4-5,7-8,10-11,18H,3,6,9,12-13H2,1H3,(H,27,30)
InChIKeyHSMAMFKLJNVDJK-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.94
Rot. Bonds4

About N-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide

N-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 90334689) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is N-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID90334689
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC NameN-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCc1nc2ccc(CNC(=O)c3cccc(C(F)(F)F)c3)cc2c(=O)n1C1CCCOOC1
InChIInChI=1S/C23H22F3N3O4/c1-14-28-20-8-7-15(10-19(20)22(31)29(14)18-6-3-9-32-33-13-18)12-27-21(30)16-4-2-5-17(11-16)23(24,25)26/h2,4-5,7-8,10-11,18H,3,6,9,12-13H2,1H3,(H,27,30)
InChIKeyHSMAMFKLJNVDJK-UHFFFAOYSA-N
XLogP3.94
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxoquinazolin-6-yl]methyl]benzamide;N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-4-(trifluoromethyl)benzamide
CID 159851508
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
1-(oxolan-2-ylmethyl)-2-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzimidazole-5-carboxylic acid
CID 42817371
3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione
CID 175654985
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 4149542
N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxo-7,8-dihydroquinazolin-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 162564834
N-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-(trifluoromethyl)benzamide
CID 86264435
3-(oxolan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 43044159
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094
2-(4-chlorophenyl)-N-[[3-(2,7-dioxoazepan-3-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]acetamide
CID 166818510
N-[2-chloro-5-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 41077190
N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 171682383

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide (CID 90334689) is N-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide is Cc1nc2ccc(CNC(=O)c3cccc(C(F)(F)F)c3)cc2c(=O)n1C1CCCOOC1.
What is the InChIKey of N-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HSMAMFKLJNVDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-14-28-20-8-7-15(10-19(20)22(31)29(14)18-6-3-9-32-33-13-18)12-27-21(30)16-4-2-5-17(11-16)23(24,25)26/h2,4-5,7-8,10-11,18H,3,6,9,12-13H2,1H3,(H,27,30).
What are the key properties of N-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide?
N-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 461.44 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dioxepan-4-yl)-2-methyl-4-oxoquinazolin-6-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90334689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).