6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide

C27H37F3N5O4P — CID 167521254

IUPAC6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide
SMILESCO[C@H](C)CC(=O)N1CC2[C@@H](C1)C2(C)C.N#CP.NC(=O)C(F)(F)F.NC=O.c1cc2c3c(cncc3c1)CC2
InChIInChI=1S/C12H21NO2.C11H9N.C2H2F3NO.CH3NO.CH2NP/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;1-2-8-4-5-10-7-12-6-9(3-1)11(8)10;3-2(4,5)1(6)7;2*2-1-3/h8-10H,5-7H2,1-4H3;1-3,6-7H,4-5H2;(H2,6,7);1H,(H2,2,3);3H2/t8-,9-,10?;;;;/m1..../s1
InChIKeyZUYSWPXNTGSRLT-GQQXINSUSA-N
MW583.59 g/mol
LogP3.34
Rot. Bonds3

About 6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide

6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide (PubChem CID 167521254) has the molecular formula C27H37F3N5O4P and a molecular weight of 583.59 g/mol. Its IUPAC name is 6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide
PubChem CID167521254
Molecular FormulaC27H37F3N5O4P
Molecular Weight583.59 g/mol
Exact Mass583.25
IUPAC Name6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide
SMILESCO[C@H](C)CC(=O)N1CC2[C@@H](C1)C2(C)C.N#CP.NC(=O)C(F)(F)F.NC=O.c1cc2c3c(cncc3c1)CC2
InChIInChI=1S/C12H21NO2.C11H9N.C2H2F3NO.CH3NO.CH2NP/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;1-2-8-4-5-10-7-12-6-9(3-1)11(8)10;3-2(4,5)1(6)7;2*2-1-3/h8-10H,5-7H2,1-4H3;1-3,6-7H,4-5H2;(H2,6,7);1H,(H2,2,3);3H2/t8-,9-,10?;;;;/m1..../s1
InChIKeyZUYSWPXNTGSRLT-GQQXINSUSA-N
XLogP3.34
TPSA152.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.59
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521315
N-(2-cyano-6,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521380
N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167521409
(1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167521904
N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167521928
N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;ethane;2,2,2-trifluoroacetamide
CID 167522119
N-[cyano-(5-prop-1-ynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide
CID 167522451
(1R,2S,5S)-N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167522474
N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167522711
N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclopropyl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167522836
N-(3-cyano-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-yl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide
CID 167523045
N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide
CID 167523122

Frequently Asked Questions

What is the IUPAC name of 6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide?
The IUPAC name of 6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide (CID 167521254) is 6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide.
What is the SMILES notation for 6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide?
The canonical SMILES for 6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide is CO[C@H](C)CC(=O)N1CC2[C@@H](C1)C2(C)C.N#CP.NC(=O)C(F)(F)F.NC=O.c1cc2c3c(cncc3c1)CC2.
What is the InChIKey of 6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide?
The InChIKey is ZUYSWPXNTGSRLT-GQQXINSUSA-N. The full InChI is InChI=1S/C12H21NO2.C11H9N.C2H2F3NO.CH3NO.CH2NP/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;1-2-8-4-5-10-7-12-6-9(3-1)11(8)10;3-2(4,5)1(6)7;2*2-1-3/h8-10H,5-7H2,1-4H3;1-3,6-7H,4-5H2;(H2,6,7);1H,(H2,2,3);3H2/t8-,9-,10?;;;;/m1..../s1.
What are the key properties of 6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide?
6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide has a molecular weight of 583.59 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene;(3R)-1-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxybutan-1-one;formamide;phosphanylformonitrile;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).