9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate

C24H19ClN2O3 — CID 170460492

IUPAC9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cc(Cl)c[nH]c1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19ClN2O3/c25-17-13-16(23(28)27-14-17)7-5-6-12-26-24(29)30-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-11,13-14,22H,6,12,15H2,(H,26,29)(H,27,28)
InChIKeyGCAVPUOSOZXKAS-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.31
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate (PubChem CID 170460492) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate
PubChem CID170460492
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cc(Cl)c[nH]c1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19ClN2O3/c25-17-13-16(23(28)27-14-17)7-5-6-12-26-24(29)30-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-11,13-14,22H,6,12,15H2,(H,26,29)(H,27,28)
InChIKeyGCAVPUOSOZXKAS-UHFFFAOYSA-N
XLogP4.31
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.31
H-Bond Donors ≤ 52
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-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate
CID 170461801
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate
CID 170460746
9H-fluoren-9-ylmethyl N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynyl]carbamate
CID 170460796
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)but-3-ynyl]carbamate
CID 170460546
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170460297
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460375
9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461414
9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461163
9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
CID 170460453
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate (CID 170460492) is 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cc(Cl)c[nH]c1=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate?
The InChIKey is GCAVPUOSOZXKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c25-17-13-16(23(28)27-14-17)7-5-6-12-26-24(29)30-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-11,13-14,22H,6,12,15H2,(H,26,29)(H,27,28).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate has a molecular weight of 418.88 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).