9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate

C27H28FN3O3 — CID 67477354

IUPAC9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate
SMILESNc1cc(F)ccc1NC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H28FN3O3/c28-18-13-14-25(24(29)16-18)31-26(32)12-2-1-7-15-30-27(33)34-17-23-21-10-5-3-8-19(21)20-9-4-6-11-22(20)23/h3-6,8-11,13-14,16,23H,1-2,7,12,15,17,29H2,(H,30,33)(H,31,32)
InChIKeyUQRSPPCUYJOAON-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.45
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate

9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate (PubChem CID 67477354) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate
PubChem CID67477354
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate
SMILESNc1cc(F)ccc1NC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H28FN3O3/c28-18-13-14-25(24(29)16-18)31-26(32)12-2-1-7-15-30-27(33)34-17-23-21-10-5-3-8-19(21)20-9-4-6-11-22(20)23/h3-6,8-11,13-14,16,23H,1-2,7,12,15,17,29H2,(H,30,33)(H,31,32)
InChIKeyUQRSPPCUYJOAON-UHFFFAOYSA-N
XLogP5.45
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 21043295
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-enyl]carbamate
CID 170491796
(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
CID 165498296
ethyl 2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]acetate
CID 141178701
9H-fluoren-9-ylmethyl N-[6-[[(2S,3S)-1,3-dihydroxybutan-2-yl]amino]-6-oxohexyl]carbamate
CID 21053930
9H-fluoren-9-ylmethyl N-[4-(4-fluoro-2-formylphenyl)but-3-enyl]carbamate
CID 170492113
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170460297
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170491827
9H-fluoren-9-ylmethyl N-[3-(3-aminopropoxy)propyl]carbamate
CID 142240422
9H-fluoren-9-ylmethyl N-(4,4-difluorobutyl)carbamate
CID 164675149

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate (CID 67477354) is 9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate is Nc1cc(F)ccc1NC(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate?
The InChIKey is UQRSPPCUYJOAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c28-18-13-14-25(24(29)16-18)31-26(32)12-2-1-7-15-30-27(33)34-17-23-21-10-5-3-8-19(21)20-9-4-6-11-22(20)23/h3-6,8-11,13-14,16,23H,1-2,7,12,15,17,29H2,(H,30,33)(H,31,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate?
9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate has a molecular weight of 461.54 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]carbamate is sourced from PubChem (CID 67477354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).