tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride

C37H49ClF6N10O6S2 — CID 158412242

IUPACtert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride
SMILESCc1cc2nc(C(F)(F)F)nc(N3CCCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2nc(C(F)(F)F)nc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cl
InChIInChI=1S/C21H28F3N5O4S.C16H20F3N5O2S.ClH/c1-13-11-15-16(12-14(13)2)25-18(21(22,23)24)26-17(15)28-7-6-8-29(10-9-28)34(31,32)27-19(30)33-20(3,4)5;1-10-8-12-13(9-11(10)2)21-15(16(17,18)19)22-14(12)23-4-3-5-24(7-6-23)27(20,25)26;/h11-12H,6-10H2,1-5H3,(H,27,30);8-9H,3-7H2,1-2H3,(H2,20,25,26);1H
InChIKeyUUZBHDRMRFVUCL-UHFFFAOYSA-N
MW943.44 g/mol
LogP5.95
Rot. Bonds5

About tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride

tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride (PubChem CID 158412242) has the molecular formula C37H49ClF6N10O6S2 and a molecular weight of 943.44 g/mol. Its IUPAC name is tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride
PubChem CID158412242
Molecular FormulaC37H49ClF6N10O6S2
Molecular Weight943.44 g/mol
Exact Mass942.29
IUPAC Nametert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride
SMILESCc1cc2nc(C(F)(F)F)nc(N3CCCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2nc(C(F)(F)F)nc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cl
InChIInChI=1S/C21H28F3N5O4S.C16H20F3N5O2S.ClH/c1-13-11-15-16(12-14(13)2)25-18(21(22,23)24)26-17(15)28-7-6-8-29(10-9-28)34(31,32)27-19(30)33-20(3,4)5;1-10-8-12-13(9-11(10)2)21-15(16(17,18)19)22-14(12)23-4-3-5-24(7-6-23)27(20,25)26;/h11-12H,6-10H2,1-5H3,(H,27,30);8-9H,3-7H2,1-2H3,(H2,20,25,26);1H
InChIKeyUUZBHDRMRFVUCL-UHFFFAOYSA-N
XLogP5.95
TPSA197.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.44
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride with MolForge

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Related Compounds

tert-Butyl 4-(6-(trifluoromethyl)-7-(2-fluorophenyl)quinazolin-4-yl)piperazine-1-carboxylate
CID 118011155
tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride
CID 157186768
tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate
CID 157186772
4-Chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline
CID 157360580
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline;hydrochloride
CID 157855846
tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate
CID 157855847
tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride
CID 159029052
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;dihydrochloride
CID 160060349
Tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide
CID 161253354
tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride
CID 161750259
Tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane
CID 163881960
tert-butyl (3S)-4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 163903443

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride?
The IUPAC name of tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride (CID 158412242) is tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride.
What is the SMILES notation for tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride?
The canonical SMILES for tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride is Cc1cc2nc(C(F)(F)F)nc(N3CCCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.Cc1cc2nc(C(F)(F)F)nc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cl.
What is the InChIKey of tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride?
The InChIKey is UUZBHDRMRFVUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O4S.C16H20F3N5O2S.ClH/c1-13-11-15-16(12-14(13)2)25-18(21(22,23)24)26-17(15)28-7-6-8-29(10-9-28)34(31,32)27-19(30)33-20(3,4)5;1-10-8-12-13(9-11(10)2)21-15(16(17,18)19)22-14(12)23-4-3-5-24(7-6-23)27(20,25)26;/h11-12H,6-10H2,1-5H3,(H,27,30);8-9H,3-7H2,1-2H3,(H2,20,25,26);1H.
What are the key properties of tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride?
tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride has a molecular weight of 943.44 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 158412242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).