9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate

C28H25FN2O5 — CID 170943063

IUPAC9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate
SMILESCOc1c(F)cc(NC(C)=O)c2c1CCC(N(C)C(=O)OC1c3ccccc3-c3ccccc31)C2=O
InChIInChI=1S/C28H25FN2O5/c1-15(32)30-22-14-21(29)27(35-3)20-12-13-23(25(33)24(20)22)31(2)28(34)36-26-18-10-6-4-8-16(18)17-9-5-7-11-19(17)26/h4-11,14,23,26H,12-13H2,1-3H3,(H,30,32)
InChIKeyIHMHSHJUPYBMTI-UHFFFAOYSA-N
MW488.52 g/mol
LogP5.13
Rot. Bonds4

About 9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate

9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate (PubChem CID 170943063) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is 9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate
PubChem CID170943063
Molecular FormulaC28H25FN2O5
Molecular Weight488.52 g/mol
Exact Mass488.17
IUPAC Name9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate
SMILESCOc1c(F)cc(NC(C)=O)c2c1CCC(N(C)C(=O)OC1c3ccccc3-c3ccccc31)C2=O
InChIInChI=1S/C28H25FN2O5/c1-15(32)30-22-14-21(29)27(35-3)20-12-13-23(25(33)24(20)22)31(2)28(34)36-26-18-10-6-4-8-16(18)17-9-5-7-11-19(17)26/h4-11,14,23,26H,12-13H2,1-3H3,(H,30,32)
InChIKeyIHMHSHJUPYBMTI-UHFFFAOYSA-N
XLogP5.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate (CID 170943063) is 9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate is COc1c(F)cc(NC(C)=O)c2c1CCC(N(C)C(=O)OC1c3ccccc3-c3ccccc31)C2=O.
What is the InChIKey of 9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate?
The InChIKey is IHMHSHJUPYBMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-15(32)30-22-14-21(29)27(35-3)20-12-13-23(25(33)24(20)22)31(2)28(34)36-26-18-10-6-4-8-16(18)17-9-5-7-11-19(17)26/h4-11,14,23,26H,12-13H2,1-3H3,(H,30,32).
What are the key properties of 9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate?
9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate has a molecular weight of 488.52 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-yl N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-N-methylcarbamate is sourced from PubChem (CID 170943063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).