2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate

C18H21F2N5O2 — CID 58395195

IUPAC2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate
SMILESCc1nc2cnc3[nH]ccc3c2n1C1CCC(NC(=O)OCC(F)F)CC1
InChIInChI=1S/C18H21F2N5O2/c1-10-23-14-8-22-17-13(6-7-21-17)16(14)25(10)12-4-2-11(3-5-12)24-18(26)27-9-15(19)20/h6-8,11-12,15H,2-5,9H2,1H3,(H,21,22)(H,24,26)
InChIKeyNSMKISOJWLAAGK-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.70
Rot. Bonds4

About 2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate

2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate (PubChem CID 58395195) has the molecular formula C18H21F2N5O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Name2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate
PubChem CID58395195
Molecular FormulaC18H21F2N5O2
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate
SMILESCc1nc2cnc3[nH]ccc3c2n1C1CCC(NC(=O)OCC(F)F)CC1
InChIInChI=1S/C18H21F2N5O2/c1-10-23-14-8-22-17-13(6-7-21-17)16(14)25(10)12-4-2-11(3-5-12)24-18(26)27-9-15(19)20/h6-8,11-12,15H,2-5,9H2,1H3,(H,21,22)(H,24,26)
InChIKeyNSMKISOJWLAAGK-UHFFFAOYSA-N
XLogP3.70
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate with MolForge

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Related Compounds

CID 134611548
CID 134611548
CID 53341457
CID 53341457
CID 53341503
CID 53341503
CID 58394837
CID 58394837
CID 24825710
CID 24825710
CID 53341544
CID 53341544
CID 56929216
CID 56929216
CID 56973425
CID 56973425
CID 57339437
CID 57339437
CID 57339438
CID 57339438
CID 58395044
CID 58395044
CID 58394866
CID 58394866

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate?
The IUPAC name of 2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate (CID 58395195) is 2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate.
What is the SMILES notation for 2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate?
The canonical SMILES for 2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate is Cc1nc2cnc3[nH]ccc3c2n1C1CCC(NC(=O)OCC(F)F)CC1.
What is the InChIKey of 2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate?
The InChIKey is NSMKISOJWLAAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2/c1-10-23-14-8-22-17-13(6-7-21-17)16(14)25(10)12-4-2-11(3-5-12)24-18(26)27-9-15(19)20/h6-8,11-12,15H,2-5,9H2,1H3,(H,21,22)(H,24,26).
What are the key properties of 2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate?
2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate has a molecular weight of 377.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl N-[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate is sourced from PubChem (CID 58395195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).