(2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide

C23H25F3N4O3 — CID 177350108

IUPAC(2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide
SMILESC[C@H](NC(=O)[C@H](CN1CCOCC1)N1Cc2cc(F)ccc2CC1=O)c1ncc(F)cc1F
InChIInChI=1S/C23H25F3N4O3/c1-14(22-19(26)10-18(25)11-27-22)28-23(32)20(13-29-4-6-33-7-5-29)30-12-16-8-17(24)3-2-15(16)9-21(30)31/h2-3,8,10-11,14,20H,4-7,9,12-13H2,1H3,(H,28,32)/t14-,20-/m0/s1
InChIKeyQVXOMOYUTCLMLJ-XOBRGWDASA-N
MW462.47 g/mol
LogP1.96
Rot. Bonds6

About (2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide

(2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide (PubChem CID 177350108) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide
PubChem CID177350108
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name(2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide
SMILESC[C@H](NC(=O)[C@H](CN1CCOCC1)N1Cc2cc(F)ccc2CC1=O)c1ncc(F)cc1F
InChIInChI=1S/C23H25F3N4O3/c1-14(22-19(26)10-18(25)11-27-22)28-23(32)20(13-29-4-6-33-7-5-29)30-12-16-8-17(24)3-2-15(16)9-21(30)31/h2-3,8,10-11,14,20H,4-7,9,12-13H2,1H3,(H,28,32)/t14-,20-/m0/s1
InChIKeyQVXOMOYUTCLMLJ-XOBRGWDASA-N
XLogP1.96
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide?
The IUPAC name of (2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide (CID 177350108) is (2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide is C[C@H](NC(=O)[C@H](CN1CCOCC1)N1Cc2cc(F)ccc2CC1=O)c1ncc(F)cc1F.
What is the InChIKey of (2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide?
The InChIKey is QVXOMOYUTCLMLJ-XOBRGWDASA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-14(22-19(26)10-18(25)11-27-22)28-23(32)20(13-29-4-6-33-7-5-29)30-12-16-8-17(24)3-2-15(16)9-21(30)31/h2-3,8,10-11,14,20H,4-7,9,12-13H2,1H3,(H,28,32)/t14-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide?
(2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide has a molecular weight of 462.47 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(7-fluoro-3-oxo-1,4-dihydroisoquinolin-2-yl)-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 177350108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).