9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate

C23H23ClN4O4 — CID 171886431

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate
SMILESNc1nnc(Cl)cc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H23ClN4O4/c24-20-11-17(22(25)28-27-20)21(30)19(29)9-10-26-23(31)32-12-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,11,18-19,21,29-30H,9-10,12H2,(H2,25,28)(H,26,31)
InChIKeyLCMPPMCTIFLGOT-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.04
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171886431) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate
PubChem CID171886431
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate
SMILESNc1nnc(Cl)cc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H23ClN4O4/c24-20-11-17(22(25)28-27-20)21(30)19(29)9-10-26-23(31)32-12-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,11,18-19,21,29-30H,9-10,12H2,(H2,25,28)(H,26,31)
InChIKeyLCMPPMCTIFLGOT-UHFFFAOYSA-N
XLogP3.04
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334
9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887354
methyl 6-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyridine-3-carboxylate
CID 171887266
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886687
9H-fluoren-9-ylmethyl N-[4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886457
9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886378
9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886600
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886453
9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886389

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate (CID 171886431) is 9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate is Nc1nnc(Cl)cc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is LCMPPMCTIFLGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c24-20-11-17(22(25)28-27-20)21(30)19(29)9-10-26-23(31)32-12-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,11,18-19,21,29-30H,9-10,12H2,(H2,25,28)(H,26,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 454.91 g/mol, XLogP of 3.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171886431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).