9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate

C24H19BrN2O2 — CID 170461785

IUPAC9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Br)cn1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19BrN2O2/c25-17-12-13-18(27-15-17)7-5-6-14-26-24(28)29-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23H,6,14,16H2,(H,26,28)
InChIKeyTZAOETOSIWITOR-UHFFFAOYSA-N
MW447.33 g/mol
LogP5.12
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170461785) has the molecular formula C24H19BrN2O2 and a molecular weight of 447.33 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate
PubChem CID170461785
Molecular FormulaC24H19BrN2O2
Molecular Weight447.33 g/mol
Exact Mass446.06
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Br)cn1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19BrN2O2/c25-17-12-13-18(27-15-17)7-5-6-14-26-24(28)29-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23H,6,14,16H2,(H,26,28)
InChIKeyTZAOETOSIWITOR-UHFFFAOYSA-N
XLogP5.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.33
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(6-chloropyridazin-3-yl)but-3-ynyl]carbamate
CID 170461778
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate
CID 170461801
9H-fluoren-9-ylmethyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165
9H-fluoren-9-ylmethyl N-[4-(6-hydrazinyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460536
9H-fluoren-9-ylmethyl N-[4-(2-fluoropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460166
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460830
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate
CID 170460862
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460397
9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461870
methyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylate
CID 170461188

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate (CID 170461785) is 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(Br)cn1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is TZAOETOSIWITOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O2/c25-17-12-13-18(27-15-17)7-5-6-14-26-24(28)29-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-13,15,23H,6,14,16H2,(H,26,28).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 447.33 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).