tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate

C29H33FN6O4 — CID 143189035

IUPACtert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate
SMILESCc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(CNC(=O)C2CN(C(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C29H33FN6O4/c1-17-6-9-24-23(10-17)33-25-20(13-32-34(25)5)16-36(24)27(38)18-7-8-19(22(30)11-18)12-31-26(37)21-14-35(15-21)28(39)40-29(2,3)4/h6-11,13,21,33H,12,14-16H2,1-5H3,(H,31,37)
InChIKeyWWZCCEGNTCAJHY-UHFFFAOYSA-N
MW548.62 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate

tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate (PubChem CID 143189035) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate
PubChem CID143189035
Molecular FormulaC29H33FN6O4
Molecular Weight548.62 g/mol
Exact Mass548.25
IUPAC Nametert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate
SMILESCc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(CNC(=O)C2CN(C(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C29H33FN6O4/c1-17-6-9-24-23(10-17)33-25-20(13-32-34(25)5)16-36(24)27(38)18-7-8-19(22(30)11-18)12-31-26(37)21-14-35(15-21)28(39)40-29(2,3)4/h6-11,13,21,33H,12,14-16H2,1-5H3,(H,31,37)
InChIKeyWWZCCEGNTCAJHY-UHFFFAOYSA-N
XLogP4.25
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate with MolForge

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Related Compounds

cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid
CID 137204062
[2-chloro-4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamic acid;cyclopropane
CID 137204102
4-(cyclopropylmethyl)-N-[[2-fluoro-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135475348
4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile
CID 135736040
4-(2-aminoethyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135532918
2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl cyclopropanecarboxylate
CID 135474476
[4-(aminomethyl)-3-fluorophenyl]-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone;tert-butyl 3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propanoate;1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)-2-fluorophenyl]propan-1-one;1,8-dimethyl-5,10-dihydro-4H-pyrazolo[4,5-c][1]benzazepine;hydrochloride
CID 158417669
CID 156588583
CID 156588583
2-[4-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methylcarbamoyl]piperazin-1-yl]ethyl benzoate
CID 135475402
(4-chlorophenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
CID 137293861
1-[4-(cyclohexylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135736060
4-(1H-imidazol-2-ylmethyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135514652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate (CID 143189035) is tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate is Cc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(CNC(=O)C2CN(C(=O)OC(C)(C)C)C2)c(F)c1.
What is the InChIKey of tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate?
The InChIKey is WWZCCEGNTCAJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-17-6-9-24-23(10-17)33-25-20(13-32-34(25)5)16-36(24)27(38)18-7-8-19(22(30)11-18)12-31-26(37)21-14-35(15-21)28(39)40-29(2,3)4/h6-11,13,21,33H,12,14-16H2,1-5H3,(H,31,37).
What are the key properties of tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 143189035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).