[7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane

C27H32FN3O5 — CID 142966492

IUPAC[7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane
SMILESCF.[H]/N=C(/c1cnc(C(=O)c2cccc(OCC)c2)c2c1=CCC(OC)=C(OC)C=2)N1CCOCC1
InChIInChI=1S/C26H29N3O5.CH3F/c1-4-34-18-7-5-6-17(14-18)25(30)24-20-15-23(32-3)22(31-2)9-8-19(20)21(16-28-24)26(27)29-10-12-33-13-11-29;1-2/h5-8,14-16,27H,4,9-13H2,1-3H3;1H3/b27-26-;
InChIKeyPTVVHYQXDVPKIP-JTHROIFXSA-N
MW497.57 g/mol
LogP2.42
Rot. Bonds7

About [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane

[7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane (PubChem CID 142966492) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane.

Molecular Properties

Compound Name[7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane
PubChem CID142966492
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Name[7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane
SMILESCF.[H]/N=C(/c1cnc(C(=O)c2cccc(OCC)c2)c2c1=CCC(OC)=C(OC)C=2)N1CCOCC1
InChIInChI=1S/C26H29N3O5.CH3F/c1-4-34-18-7-5-6-17(14-18)25(30)24-20-15-23(32-3)22(31-2)9-8-19(20)21(16-28-24)26(27)29-10-12-33-13-11-29;1-2/h5-8,14-16,27H,4,9-13H2,1-3H3;1H3/b27-26-;
InChIKeyPTVVHYQXDVPKIP-JTHROIFXSA-N
XLogP2.42
TPSA93.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone
CID 142966493
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane
CID 142966475
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride
CID 131725821
3-ethoxy-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 4957459
3-ethoxy-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205535
2-(3-acetylphenoxy)-1-morpholin-4-ylethanone
CID 685737
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
(3-ethoxyphenyl)-pyridazin-4-ylmethanone
CID 105122423
[6-chloro-4-[(3-ethoxyphenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53333938
3-ethoxy-N-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]benzamide
CID 84559063
methyl 5-[(3-ethoxybenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 6463110
3-methoxy-N-(morpholine-4-carbothioyl)benzamide
CID 5372118

Frequently Asked Questions

What is the IUPAC name of [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane?
The IUPAC name of [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane (CID 142966492) is [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane.
What is the SMILES notation for [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane?
The canonical SMILES for [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane is CF.[H]/N=C(/c1cnc(C(=O)c2cccc(OCC)c2)c2c1=CCC(OC)=C(OC)C=2)N1CCOCC1.
What is the InChIKey of [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane?
The InChIKey is PTVVHYQXDVPKIP-JTHROIFXSA-N. The full InChI is InChI=1S/C26H29N3O5.CH3F/c1-4-34-18-7-5-6-17(14-18)25(30)24-20-15-23(32-3)22(31-2)9-8-19(20)21(16-28-24)26(27)29-10-12-33-13-11-29;1-2/h5-8,14-16,27H,4,9-13H2,1-3H3;1H3/b27-26-;.
What are the key properties of [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane?
[7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane has a molecular weight of 497.57 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7,8-dimethoxy-4-(morpholine-4-carboximidoyl)-6H-cyclohepta[c]pyridin-1-yl]-(3-ethoxyphenyl)methanone;fluoromethane is sourced from PubChem (CID 142966492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).