(4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide

C19H13ClF2N2O2 — CID 156906280

IUPAC(4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide
SMILESO=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2cc(F)c(Cl)cc21
InChIInChI=1S/C19H13ClF2N2O2/c20-15-6-14-12(3-4-26-18(14)7-16(15)22)19(25)24-17-9-23-8-10-1-2-11(21)5-13(10)17/h1-2,5-9,12H,3-4H2,(H,24,25)/t12-/m0/s1
InChIKeyVPVQGEOZXDRIEP-LBPRGKRZSA-N
MW374.77 g/mol
LogP4.67
Rot. Bonds2

About (4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide

(4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 156906280) has the molecular formula C19H13ClF2N2O2 and a molecular weight of 374.77 g/mol. Its IUPAC name is (4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide.

Molecular Properties

Compound Name(4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide
PubChem CID156906280
Molecular FormulaC19H13ClF2N2O2
Molecular Weight374.77 g/mol
Exact Mass374.06
IUPAC Name(4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide
SMILESO=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2cc(F)c(Cl)cc21
InChIInChI=1S/C19H13ClF2N2O2/c20-15-6-14-12(3-4-26-18(14)7-16(15)22)19(25)24-17-9-23-8-10-1-2-11(21)5-13(10)17/h1-2,5-9,12H,3-4H2,(H,24,25)/t12-/m0/s1
InChIKeyVPVQGEOZXDRIEP-LBPRGKRZSA-N
XLogP4.67
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.77
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide with MolForge

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Related Compounds

2-(3-chlorophenyl)-N-{7-[2-(pyrrolidin-1-yl)ethoxy]isoquinolin-4-yl}acetamide
CID 169408361
MAT-POS-b3e365b9-1
CID 154878592
(4S)-6-chloro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
CID 156906260
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
CID 156906261
MAT-POS-a5ef2d74-2
CID 156906288
MAT-POS-96f51285-3
CID 156906329
MAT-POS-96f51285-5
CID 156906331
MAT-POS-993cdc78-1
CID 156906347
(4S)-6,8-difluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
CID 156906412
EDJ-MED-611d11e7-12
CID 156906440
(4R)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
CID 156906443
EDJ-MED-37aac4bd-4
CID 156906497

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide?
The IUPAC name of (4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide (CID 156906280) is (4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide.
What is the SMILES notation for (4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide?
The canonical SMILES for (4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide is O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2cc(F)c(Cl)cc21.
What is the InChIKey of (4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide?
The InChIKey is VPVQGEOZXDRIEP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H13ClF2N2O2/c20-15-6-14-12(3-4-26-18(14)7-16(15)22)19(25)24-17-9-23-8-10-1-2-11(21)5-13(10)17/h1-2,5-9,12H,3-4H2,(H,24,25)/t12-/m0/s1.
What are the key properties of (4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide?
(4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 374.77 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-7-fluoro-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 156906280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).