3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide

C26H29F2N3O2 — CID 25139066

IUPAC3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESNC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cc(F)ccc31)C1CCC1)CO2
InChIInChI=1S/C26H29F2N3O2/c27-18-6-9-24-17(14-18)10-13-30(24)11-1-2-12-31(19-4-3-5-19)20-15-22-21(26(29)32)7-8-23(28)25(22)33-16-20/h6-10,13-14,19-20H,1-5,11-12,15-16H2,(H2,29,32)
InChIKeyMRAMSUSGNRFHDZ-UHFFFAOYSA-N
MW453.53 g/mol
LogP4.66
Rot. Bonds8

About 3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide

3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 25139066) has the molecular formula C26H29F2N3O2 and a molecular weight of 453.53 g/mol. Its IUPAC name is 3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID25139066
Molecular FormulaC26H29F2N3O2
Molecular Weight453.53 g/mol
Exact Mass453.22
IUPAC Name3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESNC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cc(F)ccc31)C1CCC1)CO2
InChIInChI=1S/C26H29F2N3O2/c27-18-6-9-24-17(14-18)10-13-30(24)11-1-2-12-31(19-4-3-5-19)20-15-22-21(26(29)32)7-8-23(28)25(22)33-16-20/h6-10,13-14,19-20H,1-5,11-12,15-16H2,(H2,29,32)
InChIKeyMRAMSUSGNRFHDZ-UHFFFAOYSA-N
XLogP4.66
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of 3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (CID 25139066) is 3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for 3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for 3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is NC(=O)c1ccc(F)c2c1CC(N(CCCCn1ccc3cc(F)ccc31)C1CCC1)CO2.
What is the InChIKey of 3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is MRAMSUSGNRFHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O2/c27-18-6-9-24-17(14-18)10-13-30(24)11-1-2-12-31(19-4-3-5-19)20-15-22-21(26(29)32)7-8-23(28)25(22)33-16-20/h6-10,13-14,19-20H,1-5,11-12,15-16H2,(H2,29,32).
What are the key properties of 3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 453.53 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[4-(5-fluoroindol-1-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 25139066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).