tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde

C82H99BrF3N10O13PS2 — CID 158855097

IUPACtert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde
SMILESCC(=O)C1=Cc2ccc(Br)cc2N=C(NC(=O)OC(C)(C)C)C1.CC(=O)C1=Cc2ccc(SCc3ccccc3)cc2N=C(NC(=O)OC(C)(C)C)C1.CNCc1ccc2c(c1)N=C(NC(=O)OC(C)(C)C)CC(C(C)=O)=C2.CNCc1ccc2c(c1)N=C(NC(=O)OC(C)(C)C)CC(C(C)=O)=C2.CP=S.O=CC(F)(F)F
InChIInChI=1S/C24H26N2O3S.2C19H25N3O3.C17H19BrN2O3.C2HF3O.CH3PS/c1-16(27)19-12-18-10-11-20(30-15-17-8-6-5-7-9-17)14-21(18)25-22(13-19)26-23(28)29-24(2,3)4;2*1-12(23)15-9-14-7-6-13(11-20-5)8-16(14)21-17(10-15)22-18(24)25-19(2,3)4;1-10(21)12-7-11-5-6-13(18)9-14(11)19-15(8-12)20-16(22)23-17(2,3)4;3-2(4,5)1-6;1-2-3/h5-12,14H,13,15H2,1-4H3,(H,25,26,28);2*6-9,20H,10-11H2,1-5H3,(H,21,22,24);5-7,9H,8H2,1-4H3,(H,19,20,22);1H;1H3
InChIKeyIZYHOTMTSOIJOY-UHFFFAOYSA-N
MW1664.76 g/mol
LogP18.74
Rot. Bonds11

About tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde

tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde (PubChem CID 158855097) has the molecular formula C82H99BrF3N10O13PS2 and a molecular weight of 1664.76 g/mol. Its IUPAC name is tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde
PubChem CID158855097
Molecular FormulaC82H99BrF3N10O13PS2
Molecular Weight1664.76 g/mol
Exact Mass1662.57
IUPAC Nametert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde
SMILESCC(=O)C1=Cc2ccc(Br)cc2N=C(NC(=O)OC(C)(C)C)C1.CC(=O)C1=Cc2ccc(SCc3ccccc3)cc2N=C(NC(=O)OC(C)(C)C)C1.CNCc1ccc2c(c1)N=C(NC(=O)OC(C)(C)C)CC(C(C)=O)=C2.CNCc1ccc2c(c1)N=C(NC(=O)OC(C)(C)C)CC(C(C)=O)=C2.CP=S.O=CC(F)(F)F
InChIInChI=1S/C24H26N2O3S.2C19H25N3O3.C17H19BrN2O3.C2HF3O.CH3PS/c1-16(27)19-12-18-10-11-20(30-15-17-8-6-5-7-9-17)14-21(18)25-22(13-19)26-23(28)29-24(2,3)4;2*1-12(23)15-9-14-7-6-13(11-20-5)8-16(14)21-17(10-15)22-18(24)25-19(2,3)4;1-10(21)12-7-11-5-6-13(18)9-14(11)19-15(8-12)20-16(22)23-17(2,3)4;3-2(4,5)1-6;1-2-3/h5-12,14H,13,15H2,1-4H3,(H,25,26,28);2*6-9,20H,10-11H2,1-5H3,(H,21,22,24);5-7,9H,8H2,1-4H3,(H,19,20,22);1H;1H3
InChIKeyIZYHOTMTSOIJOY-UHFFFAOYSA-N
XLogP18.74
TPSA312.17 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001664.76
LogP ≤ 518.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid
CID 163915771
1-(8-acetyl-2-amino-3H-1-benzazepin-4-yl)ethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;tert-butyl N-(4,8-diacetyl-3H-1-benzazepin-2-yl)carbamate
CID 158667773
tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate
CID 155198762
2-amino-8-oxaldehydoyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-oxaldehydoyl-3H-1-benzazepin-2-yl]carbamate
CID 158284521
tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate
CID 142606454
tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
CID 138492297
tert-butyl N-[2-[(Z)-2-(4-bromo-2-formylphenyl)ethenyl]phenyl]carbamate
CID 131747329
methyl 4-benzylsulfanyl-2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate
CID 10671561
tert-butyl N-[2-[(4-bromophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate
CID 145209166
tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate
CID 175833419
tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate
CID 169467521
methyl 2-[5-bromo-2-[(3E,5Z)-6-hydroxy-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]octa-3,5-dien-3-yl]oxyphenyl]acetate
CID 153350412

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde (CID 158855097) is tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde is CC(=O)C1=Cc2ccc(Br)cc2N=C(NC(=O)OC(C)(C)C)C1.CC(=O)C1=Cc2ccc(SCc3ccccc3)cc2N=C(NC(=O)OC(C)(C)C)C1.CNCc1ccc2c(c1)N=C(NC(=O)OC(C)(C)C)CC(C(C)=O)=C2.CNCc1ccc2c(c1)N=C(NC(=O)OC(C)(C)C)CC(C(C)=O)=C2.CP=S.O=CC(F)(F)F.
What is the InChIKey of tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde?
The InChIKey is IZYHOTMTSOIJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S.2C19H25N3O3.C17H19BrN2O3.C2HF3O.CH3PS/c1-16(27)19-12-18-10-11-20(30-15-17-8-6-5-7-9-17)14-21(18)25-22(13-19)26-23(28)29-24(2,3)4;2*1-12(23)15-9-14-7-6-13(11-20-5)8-16(14)21-17(10-15)22-18(24)25-19(2,3)4;1-10(21)12-7-11-5-6-13(18)9-14(11)19-15(8-12)20-16(22)23-17(2,3)4;3-2(4,5)1-6;1-2-3/h5-12,14H,13,15H2,1-4H3,(H,25,26,28);2*6-9,20H,10-11H2,1-5H3,(H,21,22,24);5-7,9H,8H2,1-4H3,(H,19,20,22);1H;1H3.
What are the key properties of tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde?
tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1664.76 g/mol, XLogP of 18.74, 11 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158855097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).