tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate

C31H40F2N2O5 — CID 176527200

IUPACtert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate
SMILESCC(C)(C)OC(=O)/C=C1/CCCC(CN2C=C=c3ccc(C(=O)NCCOCC4CC4)c(OC(F)F)c3=C2)CC1
InChIInChI=1S/C31H40F2N2O5/c1-31(2,3)40-27(36)17-21-5-4-6-22(8-7-21)18-35-15-13-24-11-12-25(28(26(24)19-35)39-30(32)33)29(37)34-14-16-38-20-23-9-10-23/h11-12,15,17,19,22-23,30H,4-10,14,16,18,20H2,1-3H3,(H,34,37)/b21-17-
InChIKeyHAOVEQJGJGNECU-FXBPSFAMSA-N
MW558.67 g/mol
LogP4.24
Rot. Bonds11

About tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate

tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate (PubChem CID 176527200) has the molecular formula C31H40F2N2O5 and a molecular weight of 558.67 g/mol. Its IUPAC name is tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate
PubChem CID176527200
Molecular FormulaC31H40F2N2O5
Molecular Weight558.67 g/mol
Exact Mass558.29
IUPAC Nametert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate
SMILESCC(C)(C)OC(=O)/C=C1/CCCC(CN2C=C=c3ccc(C(=O)NCCOCC4CC4)c(OC(F)F)c3=C2)CC1
InChIInChI=1S/C31H40F2N2O5/c1-31(2,3)40-27(36)17-21-5-4-6-22(8-7-21)18-35-15-13-24-11-12-25(28(26(24)19-35)39-30(32)33)29(37)34-14-16-38-20-23-9-10-23/h11-12,15,17,19,22-23,30H,4-10,14,16,18,20H2,1-3H3,(H,34,37)/b21-17-
InChIKeyHAOVEQJGJGNECU-FXBPSFAMSA-N
XLogP4.24
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate?
The IUPAC name of tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate (CID 176527200) is tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate.
What is the SMILES notation for tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate?
The canonical SMILES for tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate is CC(C)(C)OC(=O)/C=C1/CCCC(CN2C=C=c3ccc(C(=O)NCCOCC4CC4)c(OC(F)F)c3=C2)CC1.
What is the InChIKey of tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate?
The InChIKey is HAOVEQJGJGNECU-FXBPSFAMSA-N. The full InChI is InChI=1S/C31H40F2N2O5/c1-31(2,3)40-27(36)17-21-5-4-6-22(8-7-21)18-35-15-13-24-11-12-25(28(26(24)19-35)39-30(32)33)29(37)34-14-16-38-20-23-9-10-23/h11-12,15,17,19,22-23,30H,4-10,14,16,18,20H2,1-3H3,(H,34,37)/b21-17-.
What are the key properties of tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate?
tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate has a molecular weight of 558.67 g/mol, XLogP of 4.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-[4-[[7-[2-(cyclopropylmethoxy)ethylcarbamoyl]-8-(difluoromethoxy)isoquinolin-2-yl]methyl]cycloheptylidene]acetate is sourced from PubChem (CID 176527200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).