tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate

C26H29BrN4O5S — CID 171508265

IUPACtert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)nn1-c1cccs1)CO2
InChIInChI=1S/C26H29BrN4O5S/c1-26(2,3)36-25(33)30-9-6-8-29(10-11-30)24(32)22-17-15-35-19-14-20(34-4)18(27)13-16(19)23(17)31(28-22)21-7-5-12-37-21/h5,7,12-14H,6,8-11,15H2,1-4H3
InChIKeyOVLUQMLOCZFUEQ-UHFFFAOYSA-N
MW589.51 g/mol
LogP5.35
Rot. Bonds3

About tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 171508265) has the molecular formula C26H29BrN4O5S and a molecular weight of 589.51 g/mol. Its IUPAC name is tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID171508265
Molecular FormulaC26H29BrN4O5S
Molecular Weight589.51 g/mol
Exact Mass588.10
IUPAC Nametert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)nn1-c1cccs1)CO2
InChIInChI=1S/C26H29BrN4O5S/c1-26(2,3)36-25(33)30-9-6-8-29(10-11-30)24(32)22-17-15-35-19-14-20(34-4)18(27)13-16(19)23(17)31(28-22)21-7-5-12-37-21/h5,7,12-14H,6,8-11,15H2,1-4H3
InChIKeyOVLUQMLOCZFUEQ-UHFFFAOYSA-N
XLogP5.35
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate
CID 171507687
N-(2,2-dimethylpropyl)-7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121363470
8-bromo-N-tert-butyl-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide;8-bromo-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid;N,2-dimethylpropan-2-amine;methane
CID 158572851
tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate
CID 88972701
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
tert-butyl 4-(4-bromo-2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 164719703
1-[1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]pentan-1-one
CID 155263454
N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 140808239
[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid
CID 142768019
tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 104933216
CID 174012635
CID 174012635
(4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 155263651

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate (CID 171508265) is tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate is COc1cc2c(cc1Br)-c1c(c(C(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)nn1-c1cccs1)CO2.
What is the InChIKey of tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is OVLUQMLOCZFUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O5S/c1-26(2,3)36-25(33)30-9-6-8-29(10-11-30)24(32)22-17-15-35-19-14-20(34-4)18(27)13-16(19)23(17)31(28-22)21-7-5-12-37-21/h5,7,12-14H,6,8-11,15H2,1-4H3.
What are the key properties of tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 589.51 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171508265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).