9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C33H34F3N5O — CID 22636289

IUPAC9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCN2CCCN(c3ncc4ccccc4n3)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H34F3N5O/c34-33(35,36)23-38-30(42)32(27-13-4-2-11-25(27)26-12-3-5-14-28(26)32)16-7-8-17-40-18-9-19-41(21-20-40)31-37-22-24-10-1-6-15-29(24)39-31/h1-6,10-15,22H,7-9,16-21,23H2,(H,38,42)
InChIKeyBKXUQZUANRQCSK-UHFFFAOYSA-N
MW573.66 g/mol
LogP5.96
Rot. Bonds8

About 9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22636289) has the molecular formula C33H34F3N5O and a molecular weight of 573.66 g/mol. Its IUPAC name is 9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22636289
Molecular FormulaC33H34F3N5O
Molecular Weight573.66 g/mol
Exact Mass573.27
IUPAC Name9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCN2CCCN(c3ncc4ccccc4n3)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H34F3N5O/c34-33(35,36)23-38-30(42)32(27-13-4-2-11-25(27)26-12-3-5-14-28(26)32)16-7-8-17-40-18-9-19-41(21-20-40)31-37-22-24-10-1-6-15-29(24)39-31/h1-6,10-15,22H,7-9,16-21,23H2,(H,38,42)
InChIKeyBKXUQZUANRQCSK-UHFFFAOYSA-N
XLogP5.96
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22636289) is 9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCN2CCCN(c3ncc4ccccc4n3)CC2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is BKXUQZUANRQCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O/c34-33(35,36)23-38-30(42)32(27-13-4-2-11-25(27)26-12-3-5-14-28(26)32)16-7-8-17-40-18-9-19-41(21-20-40)31-37-22-24-10-1-6-15-29(24)39-31/h1-6,10-15,22H,7-9,16-21,23H2,(H,38,42).
What are the key properties of 9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 573.66 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22636289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).