(11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C27H29F2N5O — CID 58446789

IUPAC(11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(C(C)(F)F)cc2)c1Nc1ccccc1
InChIInChI=1S/C27H29F2N5O/c1-17(2)21-15-34-22-16-33(14-18-10-12-19(13-11-18)27(3,28)29)24(30-20-8-6-5-7-9-20)23(22)25(35)32(4)26(34)31-21/h5-13,16-17,21,30H,14-15H2,1-4H3/t21-/m0/s1
InChIKeyYNTCNEMQQACJME-NRFANRHFSA-N
MW477.56 g/mol
LogP5.68
Rot. Bonds6

About (11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

(11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 58446789) has the molecular formula C27H29F2N5O and a molecular weight of 477.56 g/mol. Its IUPAC name is (11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name(11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID58446789
Molecular FormulaC27H29F2N5O
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(C(C)(F)F)cc2)c1Nc1ccccc1
InChIInChI=1S/C27H29F2N5O/c1-17(2)21-15-34-22-16-33(14-18-10-12-19(13-11-18)27(3,28)29)24(30-20-8-6-5-7-9-20)23(22)25(35)32(4)26(34)31-21/h5-13,16-17,21,30H,14-15H2,1-4H3/t21-/m0/s1
InChIKeyYNTCNEMQQACJME-NRFANRHFSA-N
XLogP5.68
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The IUPAC name of (11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 58446789) is (11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.
What is the SMILES notation for (11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The canonical SMILES for (11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(C(C)(F)F)cc2)c1Nc1ccccc1.
What is the InChIKey of (11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is YNTCNEMQQACJME-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29F2N5O/c1-17(2)21-15-34-22-16-33(14-18-10-12-19(13-11-18)27(3,28)29)24(30-20-8-6-5-7-9-20)23(22)25(35)32(4)26(34)31-21/h5-13,16-17,21,30H,14-15H2,1-4H3/t21-/m0/s1.
What are the key properties of (11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
(11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 477.56 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-11-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 58446789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).