(2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate

C29H21Cl2N3O3 — CID 59489938

IUPAC(2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILES[C-]#[N+]c1c(NC(=O)OCc2ccccc2OC)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C29H21Cl2N3O3/c1-32-27-26-19(15-33-28(27)34-29(35)37-16-18-7-3-6-10-25(18)36-2)13-22(20-8-4-5-9-21(20)26)17-11-12-23(30)24(31)14-17/h3-12,14-15,22H,13,16H2,2H3,(H,33,34,35)
InChIKeyDWHLIDLNVZHZPA-UHFFFAOYSA-N
MW530.41 g/mol
LogP8.05
Rot. Bonds5

About (2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate

(2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (PubChem CID 59489938) has the molecular formula C29H21Cl2N3O3 and a molecular weight of 530.41 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
PubChem CID59489938
Molecular FormulaC29H21Cl2N3O3
Molecular Weight530.41 g/mol
Exact Mass529.10
IUPAC Name(2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILES[C-]#[N+]c1c(NC(=O)OCc2ccccc2OC)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C29H21Cl2N3O3/c1-32-27-26-19(15-33-28(27)34-29(35)37-16-18-7-3-6-10-25(18)36-2)13-22(20-8-4-5-9-21(20)26)17-11-12-23(30)24(31)14-17/h3-12,14-15,22H,13,16H2,2H3,(H,33,34,35)
InChIKeyDWHLIDLNVZHZPA-UHFFFAOYSA-N
XLogP8.05
TPSA64.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.41
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541295
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-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 91015581
2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541105
benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541566
2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
CID 59489933
[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid
CID 118339670
6-(3,4-dichlorophenyl)-2-methyl-5,6-dihydrobenzo[h]quinazoline
CID 3344455
1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea
CID 46830928
(2-methoxyphenyl)methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 118694399

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The IUPAC name of (2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (CID 59489938) is (2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.
What is the SMILES notation for (2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The canonical SMILES for (2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is [C-]#[N+]c1c(NC(=O)OCc2ccccc2OC)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of (2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The InChIKey is DWHLIDLNVZHZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3O3/c1-32-27-26-19(15-33-28(27)34-29(35)37-16-18-7-3-6-10-25(18)36-2)13-22(20-8-4-5-9-21(20)26)17-11-12-23(30)24(31)14-17/h3-12,14-15,22H,13,16H2,2H3,(H,33,34,35).
What are the key properties of (2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
(2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate has a molecular weight of 530.41 g/mol, XLogP of 8.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is sourced from PubChem (CID 59489938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).