(4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide

C22H17ClN2O3 — CID 156907014

IUPAC(4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide
SMILESC=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12
InChIInChI=1S/C22H17ClN2O3/c1-2-21(26)25(19-13-24-12-14-5-3-4-6-16(14)19)22(27)17-9-10-28-20-8-7-15(23)11-18(17)20/h2-8,11-13,17H,1,9-10H2/t17-/m1/s1
InChIKeyAMHRDRHRXYOOCD-QGZVFWFLSA-N
MW392.84 g/mol
LogP4.50
Rot. Bonds3

About (4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide

(4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 156907014) has the molecular formula C22H17ClN2O3 and a molecular weight of 392.84 g/mol. Its IUPAC name is (4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide.

Molecular Properties

Compound Name(4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide
PubChem CID156907014
Molecular FormulaC22H17ClN2O3
Molecular Weight392.84 g/mol
Exact Mass392.09
IUPAC Name(4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide
SMILESC=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12
InChIInChI=1S/C22H17ClN2O3/c1-2-21(26)25(19-13-24-12-14-5-3-4-6-16(14)19)22(27)17-9-10-28-20-8-7-15(23)11-18(17)20/h2-8,11-13,17H,1,9-10H2/t17-/m1/s1
InChIKeyAMHRDRHRXYOOCD-QGZVFWFLSA-N
XLogP4.50
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide with MolForge

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Related Compounds

(4R)-6-chloro-N-(2,6-naphthyridin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 156906883
5-chloro-N-isoquinolin-4-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 156907081
6-chloro-3,4-dihydro-2H-chromen-4-ol
CID 15148408
6-chloro-N-(5,6,7,8-tetrahydro-2,6-naphthyridin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 156906877
N-(5-chloro-2-pyridinyl)-N-methyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 126783549
6-chloro-7-fluoro-N-(2,6-naphthyridin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 156906287
(4R)-4-amino-6-chloro-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906460
6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isochromene-4-carboxamide
CID 156906879
(4R)-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-2H-thiochromene-4-carboxamide
CID 169408281
N-(5-amino-4-methyl-2-pyridinyl)-6-chloro-3,4-dihydro-2H-chromene-4-carboxamide
CID 156906166
6-chloro-2-(cyclopropanecarbonyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 156906303
(4R)-4-(aminomethyl)-6-chloro-N-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide
CID 156906816

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide?
The IUPAC name of (4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide (CID 156907014) is (4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide.
What is the SMILES notation for (4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide?
The canonical SMILES for (4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide is C=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12.
What is the InChIKey of (4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide?
The InChIKey is AMHRDRHRXYOOCD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H17ClN2O3/c1-2-21(26)25(19-13-24-12-14-5-3-4-6-16(14)19)22(27)17-9-10-28-20-8-7-15(23)11-18(17)20/h2-8,11-13,17H,1,9-10H2/t17-/m1/s1.
What are the key properties of (4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide?
(4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 392.84 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-N-isoquinolin-4-yl-N-prop-2-enoyl-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 156907014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).