(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

C20H21Cl2F2N3O2 — CID 165381886

IUPAC(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
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(F)(F)CCC(CO)C3
InChIInChI=1S/C20H21Cl2F2N3O2/c1-11-6-17-14(9-26(11)19(29)13-2-3-15(21)16(22)7-13)18-20(23,24)5-4-12(10-28)8-27(18)25-17/h2-3,7,11-12,28H,4-6,8-10H2,1H3/t11-,12?/m1/s1
InChIKeyTXRTWOJCVNXFNS-JHJMLUEUSA-N
MW444.31 g/mol
LogP4.27
Rot. Bonds2

About (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

(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 (PubChem CID 165381886) has the molecular formula C20H21Cl2F2N3O2 and a molecular weight of 444.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165381886
Molecular FormulaC20H21Cl2F2N3O2
Molecular Weight444.31 g/mol
Exact Mass443.10
IUPAC Name(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
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(F)(F)CCC(CO)C3
InChIInChI=1S/C20H21Cl2F2N3O2/c1-11-6-17-14(9-26(11)19(29)13-2-3-15(21)16(22)7-13)18-20(23,24)5-4-12(10-28)8-27(18)25-17/h2-3,7,11-12,28H,4-6,8-10H2,1H3/t11-,12?/m1/s1
InChIKeyTXRTWOJCVNXFNS-JHJMLUEUSA-N
XLogP4.27
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(5R,11R)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
CID 167650569
(5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
CID 167650567
(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
[(5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methanol
CID 155359559
tert-butyl (5R,12R)-14,14-difluoro-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155359741
methyl N-[[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate
CID 162716767
[(5R,11S)-4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid
CID 155341315
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
(3,4-dichlorophenyl)-[(5S,11R)-4-[[4-(difluoromethoxy)phenyl]methyl]-3-hydroxy-5,11-dimethyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-12-yl]methanone
CID 167098554
(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[(2-methyltetrazol-5-yl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366747

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(F)(F)CCC(CO)C3.
What is the InChIKey of (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?
The InChIKey is TXRTWOJCVNXFNS-JHJMLUEUSA-N. The full InChI is InChI=1S/C20H21Cl2F2N3O2/c1-11-6-17-14(9-26(11)19(29)13-2-3-15(21)16(22)7-13)18-20(23,24)5-4-12(10-28)8-27(18)25-17/h2-3,7,11-12,28H,4-6,8-10H2,1H3/t11-,12?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.31 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165381886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).