N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide

C18H15F2N5O2 — CID 135142669

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide
SMILESO=C(Cc1nc2c(cnc3[nH]ccc32)[nH]1)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H15F2N5O2/c19-18(20)27-11-3-1-10(2-4-11)8-22-15(26)7-14-24-13-9-23-17-12(5-6-21-17)16(13)25-14/h1-6,9,18H,7-8H2,(H,21,23)(H,22,26)(H,24,25)
InChIKeyDWPAVWNNHZURPI-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.90
Rot. Bonds6

About N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide

N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide (PubChem CID 135142669) has the molecular formula C18H15F2N5O2 and a molecular weight of 371.35 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide
PubChem CID135142669
Molecular FormulaC18H15F2N5O2
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide
SMILESO=C(Cc1nc2c(cnc3[nH]ccc32)[nH]1)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H15F2N5O2/c19-18(20)27-11-3-1-10(2-4-11)8-22-15(26)7-14-24-13-9-23-17-12(5-6-21-17)16(13)25-14/h1-6,9,18H,7-8H2,(H,21,23)(H,22,26)(H,24,25)
InChIKeyDWPAVWNNHZURPI-UHFFFAOYSA-N
XLogP2.90
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[[4-(difluoromethoxy)phenyl]methyl]-4-(1H-indol-3-yl)butanamide
CID 46671165
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-fluorophenyl)acetamide
CID 51181469
N-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137306027
N-[[4-(difluoromethoxy)phenyl]methyl]quinoxaline-2-carboxamide
CID 134021244
2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119271340
5-[[4-(difluoromethoxy)phenyl]methylamino]-5-oxopentanoic acid
CID 60941319
2-N,6-N-bis[[4-(difluoromethoxy)phenyl]methyl]pyridine-2,6-dicarboxamide
CID 39047207
7-amino-N-[[4-(difluoromethoxy)phenyl]methyl]heptanamide;hydrochloride
CID 119689633
4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 54867549
N-[[4-(difluoromethoxy)phenyl]methyl]-1H-indole-2-carboxamide
CID 42006153
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(1H-indol-3-yl)acetamide
CID 17412889
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide (CID 135142669) is N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide is O=C(Cc1nc2c(cnc3[nH]ccc32)[nH]1)NCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide?
The InChIKey is DWPAVWNNHZURPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O2/c19-18(20)27-11-3-1-10(2-4-11)8-22-15(26)7-14-24-13-9-23-17-12(5-6-21-17)16(13)25-14/h1-6,9,18H,7-8H2,(H,21,23)(H,22,26)(H,24,25).
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide?
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide has a molecular weight of 371.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide is sourced from PubChem (CID 135142669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).