N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide

C22H26FN5O4 — CID 155056369

IUPACN-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
SMILESCCN(C=O)/C(CO)=N\N(C)c1cc2c(cc1F)C(=O)N(c1c(C)ccnc1OC)CC2
InChIInChI=1S/C22H26FN5O4/c1-5-27(13-30)19(12-29)25-26(3)18-10-15-7-9-28(22(31)16(15)11-17(18)23)20-14(2)6-8-24-21(20)32-4/h6,8,10-11,13,29H,5,7,9,12H2,1-4H3/b25-19-
InChIKeyTYFZDDUQDVUQQM-PLRJNAJWSA-N
MW443.48 g/mol
LogP1.96
Rot. Bonds7

About N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide

N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide (PubChem CID 155056369) has the molecular formula C22H26FN5O4 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide.

Molecular Properties

Compound NameN-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
PubChem CID155056369
Molecular FormulaC22H26FN5O4
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC NameN-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide
SMILESCCN(C=O)/C(CO)=N\N(C)c1cc2c(cc1F)C(=O)N(c1c(C)ccnc1OC)CC2
InChIInChI=1S/C22H26FN5O4/c1-5-27(13-30)19(12-29)25-26(3)18-10-15-7-9-28(22(31)16(15)11-17(18)23)20-14(2)6-8-24-21(20)32-4/h6,8,10-11,13,29H,5,7,9,12H2,1-4H3/b25-19-
InChIKeyTYFZDDUQDVUQQM-PLRJNAJWSA-N
XLogP1.96
TPSA98.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The IUPAC name of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide (CID 155056369) is N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide.
What is the SMILES notation for N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The canonical SMILES for N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide is CCN(C=O)/C(CO)=N\N(C)c1cc2c(cc1F)C(=O)N(c1c(C)ccnc1OC)CC2.
What is the InChIKey of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
The InChIKey is TYFZDDUQDVUQQM-PLRJNAJWSA-N. The full InChI is InChI=1S/C22H26FN5O4/c1-5-27(13-30)19(12-29)25-26(3)18-10-15-7-9-28(22(31)16(15)11-17(18)23)20-14(2)6-8-24-21(20)32-4/h6,8,10-11,13,29H,5,7,9,12H2,1-4H3/b25-19-.
What are the key properties of N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide?
N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide has a molecular weight of 443.48 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(Z)-N-[[7-fluoro-2-(2-methoxy-4-methyl-3-pyridinyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-methylamino]-C-(hydroxymethyl)carbonimidoyl]formamide is sourced from PubChem (CID 155056369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).