4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde

C26H32FN3O3 — CID 142580386

IUPAC4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde
SMILESCNc1ccc(F)cc1.O=CC1(c2ccc3c(n2)CCCN3C(=O)C2CCOCC2)CCC1
InChIInChI=1S/C19H24N2O3.C7H8FN/c22-13-19(8-2-9-19)17-5-4-16-15(20-17)3-1-10-21(16)18(23)14-6-11-24-12-7-14;1-9-7-4-2-6(8)3-5-7/h4-5,13-14H,1-3,6-12H2;2-5,9H,1H3
InChIKeyMLKDLFFRTVFRLM-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.28
Rot. Bonds4

About 4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde

4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde (PubChem CID 142580386) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is 4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde
PubChem CID142580386
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Name4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde
SMILESCNc1ccc(F)cc1.O=CC1(c2ccc3c(n2)CCCN3C(=O)C2CCOCC2)CCC1
InChIInChI=1S/C19H24N2O3.C7H8FN/c22-13-19(8-2-9-19)17-5-4-16-15(20-17)3-1-10-21(16)18(23)14-6-11-24-12-7-14;1-9-7-4-2-6(8)3-5-7/h4-5,13-14H,1-3,6-12H2;2-5,9H,1H3
InChIKeyMLKDLFFRTVFRLM-UHFFFAOYSA-N
XLogP4.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(cyclopropanecarbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-N-(5-fluoro-2-pyridinyl)cyclobutane-1-carboxamide
CID 142580302
cyclopropyl 6-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 142580380
tert-butyl 6-[3-[(4-fluorophenyl)carbamoyl]oxetan-3-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 155093209
2-(4-fluorophenyl)-1-[1-[5-(oxane-2-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]ethanone
CID 159405619
N-[1-[5-(cyclopropanecarbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]-4-fluorobenzamide
CID 142580536
oxan-4-yl-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 52572016
6-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
CID 155093205
N-(4-fluorophenyl)-5-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide
CID 142580291
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone
CID 99876618
1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(oxan-4-yl)urea
CID 110623344
cyclopropyl 6-[(1R)-1-[(4-fluorobenzoyl)amino]ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 162649592
5-[(2R)-oxolane-2-carbonyl]-7,8-dihydro-6H-1,5-naphthyridine-2-carbonitrile
CID 126832552

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde?
The IUPAC name of 4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde (CID 142580386) is 4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde?
The canonical SMILES for 4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde is CNc1ccc(F)cc1.O=CC1(c2ccc3c(n2)CCCN3C(=O)C2CCOCC2)CCC1.
What is the InChIKey of 4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde?
The InChIKey is MLKDLFFRTVFRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3.C7H8FN/c22-13-19(8-2-9-19)17-5-4-16-15(20-17)3-1-10-21(16)18(23)14-6-11-24-12-7-14;1-9-7-4-2-6(8)3-5-7/h4-5,13-14H,1-3,6-12H2;2-5,9H,1H3.
What are the key properties of 4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde?
4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde has a molecular weight of 453.56 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methylaniline;1-[5-(oxane-4-carbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 142580386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).