(3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone

C21H19Cl2F2N3O2 — CID 155343762

IUPAC(3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone
SMILESC#C[C@]1(O)CCC(F)(F)c2c3c(nn2C1)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3
InChIInChI=1S/C21H19Cl2F2N3O2/c1-3-20(30)6-7-21(24,25)18-14-10-27(12(2)8-17(14)26-28(18)11-20)19(29)13-4-5-15(22)16(23)9-13/h1,4-5,9,12,30H,6-8,10-11H2,2H3/t12-,20+/m1/s1
InChIKeyDSMRLSQQYKIYLY-ODXCJYRJSA-N
MW454.30 g/mol
LogP4.03
Rot. Bonds1

About (3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone

(3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone (PubChem CID 155343762) has the molecular formula C21H19Cl2F2N3O2 and a molecular weight of 454.30 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone
PubChem CID155343762
Molecular FormulaC21H19Cl2F2N3O2
Molecular Weight454.30 g/mol
Exact Mass453.08
IUPAC Name(3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone
SMILESC#C[C@]1(O)CCC(F)(F)c2c3c(nn2C1)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3
InChIInChI=1S/C21H19Cl2F2N3O2/c1-3-20(30)6-7-21(24,25)18-14-10-27(12(2)8-17(14)26-28(18)11-20)19(29)13-4-5-15(22)16(23)9-13/h1,4-5,9,12,30H,6-8,10-11H2,2H3/t12-,20+/m1/s1
InChIKeyDSMRLSQQYKIYLY-ODXCJYRJSA-N
XLogP4.03
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (5R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341541
(3,4-dichlorophenyl)-[(5R)-14,14-difluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone
CID 165381886
tert-butyl (5R)-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341383
14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 155341374
(11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-difluorophenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366738
(5R)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 175206477
tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341591
4-O-tert-butyl 11-O-ethyl (5R)-11,14,14-trifluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
CID 155343900
(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342947
[(11R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]-(3,4-dichlorophenyl)methanone
CID 155731800
4-[(1S)-1-[(6R,11R)-12-(3,4-dichlorobenzoyl)-6,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile
CID 167220883
2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile
CID 155366379

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone (CID 155343762) is (3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone is C#C[C@]1(O)CCC(F)(F)c2c3c(nn2C1)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C3.
What is the InChIKey of (3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone?
The InChIKey is DSMRLSQQYKIYLY-ODXCJYRJSA-N. The full InChI is InChI=1S/C21H19Cl2F2N3O2/c1-3-20(30)6-7-21(24,25)18-14-10-27(12(2)8-17(14)26-28(18)11-20)19(29)13-4-5-15(22)16(23)9-13/h1,4-5,9,12,30H,6-8,10-11H2,2H3/t12-,20+/m1/s1.
What are the key properties of (3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone?
(3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone has a molecular weight of 454.30 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[(5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone is sourced from PubChem (CID 155343762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).