[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate

C32H28ClF2N5O5 — CID 66622758

IUPAC[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@H](CCCN1C(=O)c2ccccc2C1=O)COC(=O)Nc1cc2cc(F)ccc2cn1
InChIInChI=1S/C32H28ClF2N5O5/c1-39(31(43)37-17-20-6-4-10-26(35)28(20)33)23(7-5-13-40-29(41)24-8-2-3-9-25(24)30(40)42)18-45-32(44)38-27-15-21-14-22(34)12-11-19(21)16-36-27/h2-4,6,8-12,14-16,23H,5,7,13,17-18H2,1H3,(H,37,43)(H,36,38,44)/t23-/m1/s1
InChIKeyOSXPDKWVPVYUMD-HSZRJFAPSA-N
MW636.06 g/mol
LogP6.00
Rot. Bonds10

About [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate

[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 66622758) has the molecular formula C32H28ClF2N5O5 and a molecular weight of 636.06 g/mol. Its IUPAC name is [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

Compound Name[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
PubChem CID66622758
Molecular FormulaC32H28ClF2N5O5
Molecular Weight636.06 g/mol
Exact Mass635.17
IUPAC Name[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@H](CCCN1C(=O)c2ccccc2C1=O)COC(=O)Nc1cc2cc(F)ccc2cn1
InChIInChI=1S/C32H28ClF2N5O5/c1-39(31(43)37-17-20-6-4-10-26(35)28(20)33)23(7-5-13-40-29(41)24-8-2-3-9-25(24)30(40)42)18-45-32(44)38-27-15-21-14-22(34)12-11-19(21)16-36-27/h2-4,6,8-12,14-16,23H,5,7,13,17-18H2,1H3,(H,37,43)(H,36,38,44)/t23-/m1/s1
InChIKeyOSXPDKWVPVYUMD-HSZRJFAPSA-N
XLogP6.00
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.06
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
The IUPAC name of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 66622758) is [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.
What is the SMILES notation for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
The canonical SMILES for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CN(C(=O)NCc1cccc(F)c1Cl)[C@H](CCCN1C(=O)c2ccccc2C1=O)COC(=O)Nc1cc2cc(F)ccc2cn1.
What is the InChIKey of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
The InChIKey is OSXPDKWVPVYUMD-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H28ClF2N5O5/c1-39(31(43)37-17-20-6-4-10-26(35)28(20)33)23(7-5-13-40-29(41)24-8-2-3-9-25(24)30(40)42)18-45-32(44)38-27-15-21-14-22(34)12-11-19(21)16-36-27/h2-4,6,8-12,14-16,23H,5,7,13,17-18H2,1H3,(H,37,43)(H,36,38,44)/t23-/m1/s1.
What are the key properties of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 636.06 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 66622758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).