6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C26H31FN6O3 — CID 155158332

IUPAC6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCCC/C=N/N=C/c1cccc(NC(=O)c2cc3c(cc2F)CCN(C(=O)N2CCOCC2)C3)n1
InChIInChI=1S/C26H31FN6O3/c1-2-3-4-9-28-29-17-21-6-5-7-24(30-21)31-25(34)22-15-20-18-33(10-8-19(20)16-23(22)27)26(35)32-11-13-36-14-12-32/h5-7,9,15-17H,2-4,8,10-14,18H2,1H3,(H,30,31,34)/b28-9+,29-17+
InChIKeyAGOLPUJHTMNWTA-JVSMEDPXSA-N
MW494.57 g/mol
LogP3.88
Rot. Bonds7

About 6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 155158332) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID155158332
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCCC/C=N/N=C/c1cccc(NC(=O)c2cc3c(cc2F)CCN(C(=O)N2CCOCC2)C3)n1
InChIInChI=1S/C26H31FN6O3/c1-2-3-4-9-28-29-17-21-6-5-7-24(30-21)31-25(34)22-15-20-18-33(10-8-19(20)16-23(22)27)26(35)32-11-13-36-14-12-32/h5-7,9,15-17H,2-4,8,10-14,18H2,1H3,(H,30,31,34)/b28-9+,29-17+
InChIKeyAGOLPUJHTMNWTA-JVSMEDPXSA-N
XLogP3.88
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 155158332) is 6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CCCC/C=N/N=C/c1cccc(NC(=O)c2cc3c(cc2F)CCN(C(=O)N2CCOCC2)C3)n1.
What is the InChIKey of 6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is AGOLPUJHTMNWTA-JVSMEDPXSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-2-3-4-9-28-29-17-21-6-5-7-24(30-21)31-25(34)22-15-20-18-33(10-8-19(20)16-23(22)27)26(35)32-11-13-36-14-12-32/h5-7,9,15-17H,2-4,8,10-14,18H2,1H3,(H,30,31,34)/b28-9+,29-17+.
What are the key properties of 6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(morpholine-4-carbonyl)-N-[6-[(E)-[(E)-pentylidenehydrazinylidene]methyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 155158332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).