2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide

C23H25ClN4O2 — CID 175223693

IUPAC2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide
SMILESCC(C)N1CCOC(Cl)(C(=O)Nc2cc3c(c(-c4ccccc4)c2)CN(C#N)C3)C1
InChIInChI=1S/C23H25ClN4O2/c1-16(2)28-8-9-30-23(24,14-28)22(29)26-19-10-18-12-27(15-25)13-21(18)20(11-19)17-6-4-3-5-7-17/h3-7,10-11,16H,8-9,12-14H2,1-2H3,(H,26,29)
InChIKeyOLKFXEODZSZVNU-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.76
Rot. Bonds4

About 2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide

2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide (PubChem CID 175223693) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide
PubChem CID175223693
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide
SMILESCC(C)N1CCOC(Cl)(C(=O)Nc2cc3c(c(-c4ccccc4)c2)CN(C#N)C3)C1
InChIInChI=1S/C23H25ClN4O2/c1-16(2)28-8-9-30-23(24,14-28)22(29)26-19-10-18-12-27(15-25)13-21(18)20(11-19)17-6-4-3-5-7-17/h3-7,10-11,16H,8-9,12-14H2,1-2H3,(H,26,29)
InChIKeyOLKFXEODZSZVNU-UHFFFAOYSA-N
XLogP3.76
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide?
The IUPAC name of 2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide (CID 175223693) is 2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide?
The canonical SMILES for 2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide is CC(C)N1CCOC(Cl)(C(=O)Nc2cc3c(c(-c4ccccc4)c2)CN(C#N)C3)C1.
What is the InChIKey of 2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide?
The InChIKey is OLKFXEODZSZVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-16(2)28-8-9-30-23(24,14-28)22(29)26-19-10-18-12-27(15-25)13-21(18)20(11-19)17-6-4-3-5-7-17/h3-7,10-11,16H,8-9,12-14H2,1-2H3,(H,26,29).
What are the key properties of 2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide?
2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide has a molecular weight of 424.93 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyano-7-phenyl-1,3-dihydroisoindol-5-yl)-4-propan-2-ylmorpholine-2-carboxamide is sourced from PubChem (CID 175223693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).