9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

C24H23ClN4O6 — CID 171887354

IUPAC9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESNc1nc(Cl)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C24H23ClN4O6/c25-22-17(11-19(29(33)34)23(26)28-22)21(31)20(30)9-10-27-24(32)35-12-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,11,18,20-21,30-31H,9-10,12H2,(H2,26,28)(H,27,32)
InChIKeyWHTNFCYOEPYFAK-UHFFFAOYSA-N
MW498.92 g/mol
LogP3.55
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887354) has the molecular formula C24H23ClN4O6 and a molecular weight of 498.92 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887354
Molecular FormulaC24H23ClN4O6
Molecular Weight498.92 g/mol
Exact Mass498.13
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESNc1nc(Cl)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C24H23ClN4O6/c25-22-17(11-19(29(33)34)23(26)28-22)21(31)20(30)9-10-27-24(32)35-12-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,11,18,20-21,30-31H,9-10,12H2,(H2,26,28)(H,27,32)
InChIKeyWHTNFCYOEPYFAK-UHFFFAOYSA-N
XLogP3.55
TPSA160.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171886431
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887536
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334
9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887356
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886378
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 171887598
9H-fluoren-9-ylmethyl N-[4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886457
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886661
9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886389
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-(3,4-dihydroxy-4-naphthalen-2-ylbutyl)carbamate
CID 171886819

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171887354) is 9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is Nc1nc(Cl)c(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is WHTNFCYOEPYFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O6/c25-22-17(11-19(29(33)34)23(26)28-22)21(31)20(30)9-10-27-24(32)35-12-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,11,18,20-21,30-31H,9-10,12H2,(H2,26,28)(H,27,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 498.92 g/mol, XLogP of 3.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).