methyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate

C18H13F2N5O2 — CID 170547181

IUPACmethyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C18H13F2N5O2/c1-27-18(26)22-9-5-6-13-10(7-9)16-14(8-21-25-16)24-17(23-13)15-11(19)3-2-4-12(15)20/h2-8H,1H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyLZAZVKXRDPLSRM-UHFFFAOYSA-N
MW369.33 g/mol
LogP4.04
Rot. Bonds2

About methyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate

methyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate (PubChem CID 170547181) has the molecular formula C18H13F2N5O2 and a molecular weight of 369.33 g/mol. Its IUPAC name is methyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate
PubChem CID170547181
Molecular FormulaC18H13F2N5O2
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Namemethyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2
InChIInChI=1S/C18H13F2N5O2/c1-27-18(26)22-9-5-6-13-10(7-9)16-14(8-21-25-16)24-17(23-13)15-11(19)3-2-4-12(15)20/h2-8H,1H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyLZAZVKXRDPLSRM-UHFFFAOYSA-N
XLogP4.04
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(Trifluoromethyl)phenyl]-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043206
9-Methyl-5-(2,3,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043207
5-(2,6-Difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-amine
CID 166043210
5-(2,6-Difluorophenyl)-9-ethyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043213
9-Methyl-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043218
9-Fluoro-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043230
9-(Trifluoromethyl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043239
5-(2-Fluoro-6-methylphenyl)-9-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043247
5-(2,6-Difluorophenyl)-9-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043249
5-(2,6-Difluorophenyl)-7-methyl-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043256
5-(2,6-Difluorophenyl)-7,8-difluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043259
5-(2,6-Difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 166043263

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate?
The IUPAC name of methyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate (CID 170547181) is methyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate.
What is the SMILES notation for methyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate?
The canonical SMILES for methyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate is COC(=O)Nc1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2.
What is the InChIKey of methyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate?
The InChIKey is LZAZVKXRDPLSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O2/c1-27-18(26)22-9-5-6-13-10(7-9)16-14(8-21-25-16)24-17(23-13)15-11(19)3-2-4-12(15)20/h2-8H,1H3,(H,21,25)(H,22,26)(H,23,24).
What are the key properties of methyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate?
methyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate has a molecular weight of 369.33 g/mol, XLogP of 4.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]carbamate is sourced from PubChem (CID 170547181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).