(2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate

C29H20Cl3N3O2 — CID 91015581

IUPAC(2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILESN#Cc1c(NC(=O)OCC(Cl)c2ccccc2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C29H20Cl3N3O2/c30-24-11-10-18(13-25(24)31)22-12-19-15-34-28(23(14-33)27(19)21-9-5-4-8-20(21)22)35-29(36)37-16-26(32)17-6-2-1-3-7-17/h1-11,13,15,22,26H,12,16H2,(H,34,35,36)
InChIKeyJSYPVLDJDNKXRM-UHFFFAOYSA-N
MW548.86 g/mol
LogP8.14
Rot. Bonds5

About (2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate

(2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (PubChem CID 91015581) has the molecular formula C29H20Cl3N3O2 and a molecular weight of 548.86 g/mol. Its IUPAC name is (2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.

Molecular Properties

Compound Name(2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
PubChem CID91015581
Molecular FormulaC29H20Cl3N3O2
Molecular Weight548.86 g/mol
Exact Mass547.06
IUPAC Name(2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILESN#Cc1c(NC(=O)OCC(Cl)c2ccccc2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C29H20Cl3N3O2/c30-24-11-10-18(13-25(24)31)22-12-19-15-34-28(23(14-33)27(19)21-9-5-4-8-20(21)22)35-29(36)37-16-26(32)17-6-2-1-3-7-17/h1-11,13,15,22,26H,12,16H2,(H,34,35,36)
InChIKeyJSYPVLDJDNKXRM-UHFFFAOYSA-N
XLogP8.14
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541419
cyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541700
2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541105
2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541295
benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541566
(2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 59489938
2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
CID 59489933
(4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 159622190
6-(3,4-dichlorophenyl)-2-methyl-5,6-dihydrobenzo[h]quinazoline
CID 3344455
[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid
CID 118339670
tert-butyl N-[1-[4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-2-yl]ethyl]carbamate
CID 66808904
[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid
CID 67541189

Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The IUPAC name of (2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (CID 91015581) is (2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.
What is the SMILES notation for (2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The canonical SMILES for (2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is N#Cc1c(NC(=O)OCC(Cl)c2ccccc2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of (2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The InChIKey is JSYPVLDJDNKXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl3N3O2/c30-24-11-10-18(13-25(24)31)22-12-19-15-34-28(23(14-33)27(19)21-9-5-4-8-20(21)22)35-29(36)37-16-26(32)17-6-2-1-3-7-17/h1-11,13,15,22,26H,12,16H2,(H,34,35,36).
What are the key properties of (2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
(2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate has a molecular weight of 548.86 g/mol, XLogP of 8.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is sourced from PubChem (CID 91015581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).