9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate

C23H20N4O4 — CID 170460866

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate
SMILESCc1nc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C23H20N4O4/c1-15-25-21(22(26-15)27(29)30)12-6-7-13-24-23(28)31-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20H,7,13-14H2,1H3,(H,24,28)(H,25,26)
InChIKeyCLICDSXQMXEJRY-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.91
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate (PubChem CID 170460866) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate
PubChem CID170460866
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate
SMILESCc1nc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C23H20N4O4/c1-15-25-21(22(26-15)27(29)30)12-6-7-13-24-23(28)31-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20H,7,13-14H2,1H3,(H,24,28)(H,25,26)
InChIKeyCLICDSXQMXEJRY-UHFFFAOYSA-N
XLogP3.91
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate
CID 170492365
9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460713
9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461204
9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461414
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynyl]carbamate
CID 170460168
9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate
CID 170461887
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 170461109
9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461163
9H-fluoren-9-ylmethyl N-[4-(4-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461436
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460397
9H-fluoren-9-ylmethyl N-[4-(3-cyano-2-pyridinyl)but-3-ynyl]carbamate
CID 170460395

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate (CID 170460866) is 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate is Cc1nc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate?
The InChIKey is CLICDSXQMXEJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-15-25-21(22(26-15)27(29)30)12-6-7-13-24-23(28)31-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20H,7,13-14H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate has a molecular weight of 416.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).