tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-3-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C19H29F2N5O3 — CID 146625467

IUPACtert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-3-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCN1Cc2c3c(nn2CC(CNCC(F)F)C1)CCN(C(=O)OC(C)(C)C)C3=O
InChIInChI=1S/C19H29F2N5O3/c1-19(2,3)29-18(28)25-6-5-13-16(17(25)27)14-11-24(4)9-12(10-26(14)23-13)7-22-8-15(20)21/h12,15,22H,5-11H2,1-4H3
InChIKeyVVVMANNTXKBJPH-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.73
Rot. Bonds4

About tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-3-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-3-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 146625467) 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-3-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-3-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID146625467
Molecular FormulaC19H29F2N5O3
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC Nametert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-3-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCN1Cc2c3c(nn2CC(CNCC(F)F)C1)CCN(C(=O)OC(C)(C)C)C3=O
InChIInChI=1S/C19H29F2N5O3/c1-19(2,3)29-18(28)25-6-5-13-16(17(25)27)14-11-24(4)9-12(10-26(14)23-13)7-22-8-15(20)21/h12,15,22H,5-11H2,1-4H3
InChIKeyVVVMANNTXKBJPH-UHFFFAOYSA-N
XLogP1.73
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
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 ≤ 107

Analyze tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-3-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

1-methyl-3-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-4-one
CID 90167820
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
tert-butyl (5R,11S)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 141751224
tert-butyl (11S)-11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 141751227
(11S)-11-fluoro-13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 141751232
tert-butyl (5R,11S)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 141751245
(5R,11S)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 141751247
(5R)-11,11-difluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 141751274
tert-butyl (5R)-1',1'-difluoro-5,13-dimethyl-14-oxospiro[4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11,3'-cyclobutane]-4-carboxylate
CID 141751276
tert-butyl (5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 141751288
tert-butyl (5R,11R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 141751293
tert-butyl (5R)-11-fluoro-5,11,13-trimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 141751301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-3-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-3-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 146625467) is tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-3-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-3-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-3-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is CN1Cc2c3c(nn2CC(CNCC(F)F)C1)CCN(C(=O)OC(C)(C)C)C3=O.
What is the InChIKey of tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-3-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is VVVMANNTXKBJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5O3/c1-19(2,3)29-18(28)25-6-5-13-16(17(25)27)14-11-24(4)9-12(10-26(14)23-13)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-3-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-3-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 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-[(2,2-difluoroethylamino)methyl]-13-methyl-3-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 146625467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).