tert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate

C19H23F2N3O2 — CID 171512321

IUPACtert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate
SMILESCn1nc(C2=CCC(F)(F)CC2)c2cc(NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C19H23F2N3O2/c1-18(2,3)26-17(25)22-13-5-6-15-14(11-13)16(23-24(15)4)12-7-9-19(20,21)10-8-12/h5-7,11H,8-10H2,1-4H3,(H,22,25)
InChIKeyNOSMNPFREGUFMK-UHFFFAOYSA-N
MW363.41 g/mol
LogP5.12
Rot. Bonds2

About tert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate

tert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate (PubChem CID 171512321) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is tert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate
PubChem CID171512321
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nametert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate
SMILESCn1nc(C2=CCC(F)(F)CC2)c2cc(NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C19H23F2N3O2/c1-18(2,3)26-17(25)22-13-5-6-15-14(11-13)16(23-24(15)4)12-7-9-19(20,21)10-8-12/h5-7,11H,8-10H2,1-4H3,(H,22,25)
InChIKeyNOSMNPFREGUFMK-UHFFFAOYSA-N
XLogP5.12
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(difluoromethyl)-1-methylindazol-5-yl]carbamate
CID 171512305
tert-butyl N-(1,3-dimethylindol-5-yl)carbamate
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tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
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tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
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tert-butyl N-[3-[1-[difluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]carbamate
CID 165378688
4-bromo-7-(methylamino)-2-propan-2-ylphthalazin-1-one;tert-butyl N-(1-bromo-4-oxo-3-propan-2-ylphthalazin-6-yl)carbamate
CID 69158811
tert-butyl N-(4-chloroimidazo[1,5-a]quinoxalin-7-yl)carbamate
CID 104892182
tert-butyl N-(3-iodo-2H-indazol-5-yl)carbamate
CID 67453726
tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate
CID 153378805
tert-butyl N-(3-bromopyrazolo[1,5-a]pyridin-5-yl)carbamate
CID 90175973
tert-butyl N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]carbamate
CID 171835902
tert-butyl N-(3-methyl-2H-indazol-5-yl)carbamate
CID 22567266

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate (CID 171512321) is tert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate is Cn1nc(C2=CCC(F)(F)CC2)c2cc(NC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate?
The InChIKey is NOSMNPFREGUFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c1-18(2,3)26-17(25)22-13-5-6-15-14(11-13)16(23-24(15)4)12-7-9-19(20,21)10-8-12/h5-7,11H,8-10H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate?
tert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate has a molecular weight of 363.41 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4,4-difluorocyclohexen-1-yl)-1-methylindazol-5-yl]carbamate is sourced from PubChem (CID 171512321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).