tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C19H29F2N5O3 — CID 145434898

IUPACtert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCN1CC(CNCC(F)F)Cn2nc3c(c2C1=O)CN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C19H29F2N5O3/c1-19(2,3)29-18(28)25-6-5-14-13(11-25)16-17(27)24(4)9-12(10-26(16)23-14)7-22-8-15(20)21/h12,15,22H,5-11H2,1-4H3
InChIKeySUHABIXHKPKYGT-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.73
Rot. Bonds4

About tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 145434898) has the molecular formula C19H29F2N5O3 and a molecular weight of 413.47 g/mol. Its IUPAC name is tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID145434898
Molecular FormulaC19H29F2N5O3
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC Nametert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCN1CC(CNCC(F)F)Cn2nc3c(c2C1=O)CN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C19H29F2N5O3/c1-19(2,3)29-18(28)25-6-5-14-13(11-25)16-17(27)24(4)9-12(10-26(16)23-14)7-22-8-15(20)21/h12,15,22H,5-11H2,1-4H3
InChIKeySUHABIXHKPKYGT-UHFFFAOYSA-N
XLogP1.73
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate with MolForge

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Related Compounds

US11802131, Example 71
CID 150729569
1-methyl-4-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 72904697
N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 118759603
N-cyclopentyl-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 118759604
(5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one
CID 141725181
13-Methyl-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one
CID 141725199
tert-butyl (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylate
CID 141725206
tert-butyl (5R)-5,13-dimethyl-14-oxo-11-(2,2,2-trifluoroethoxymethyl)-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 141725209
(5R)-5,13-dimethyl-11-(2,2,2-trifluoroethoxymethyl)-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 141725213
tert-butyl (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 141725266
Tert-butyl 11-[2,2-difluoroethyl(methyl)carbamoyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 141725328
Tert-butyl 13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylate
CID 141725370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 145434898) is tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is CN1CC(CNCC(F)F)Cn2nc3c(c2C1=O)CN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is SUHABIXHKPKYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5O3/c1-19(2,3)29-18(28)25-6-5-14-13(11-25)16-17(27)24(4)9-12(10-26(16)23-14)7-22-8-15(20)21/h12,15,22H,5-11H2,1-4H3.
What are the key properties of tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 145434898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).