tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate

C23H33FN4O5 — CID 155674613

IUPACtert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate
SMILESCc1cc(F)c(C(=O)N(C)CCCCCNC(=O)OC(C)(C)C)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C23H33FN4O5/c1-15-13-17(24)16(14-18(15)28-12-9-19(29)26-21(28)31)20(30)27(5)11-8-6-7-10-25-22(32)33-23(2,3)4/h13-14H,6-12H2,1-5H3,(H,25,32)(H,26,29,31)
InChIKeyBSMAQDVGMQTBFO-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.35
Rot. Bonds8

About tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate

tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate (PubChem CID 155674613) has the molecular formula C23H33FN4O5 and a molecular weight of 464.54 g/mol. Its IUPAC name is tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate
PubChem CID155674613
Molecular FormulaC23H33FN4O5
Molecular Weight464.54 g/mol
Exact Mass464.24
IUPAC Nametert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate
SMILESCc1cc(F)c(C(=O)N(C)CCCCCNC(=O)OC(C)(C)C)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C23H33FN4O5/c1-15-13-17(24)16(14-18(15)28-12-9-19(29)26-21(28)31)20(30)27(5)11-8-6-7-10-25-22(32)33-23(2,3)4/h13-14H,6-12H2,1-5H3,(H,25,32)(H,26,29,31)
InChIKeyBSMAQDVGMQTBFO-UHFFFAOYSA-N
XLogP3.35
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate with MolForge

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoate
CID 171485355
tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate
CID 164540928
5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzaldehyde;methanol
CID 156707032
tert-butyl N-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 170320365
tert-butyl N-[5-[3-(2,6-dioxopiperidin-3-yl)anilino]pentyl]carbamate
CID 164540949
N-(5-aminopentyl)-2,4-difluoro-N,5-dimethylbenzamide
CID 107206627
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
tert-butyl N-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]carbamate
CID 164540922
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid
CID 103821830
tert-butyl N-[3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]propyl]carbamate
CID 103821832
tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate (CID 155674613) is tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate is Cc1cc(F)c(C(=O)N(C)CCCCCNC(=O)OC(C)(C)C)cc1N1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate?
The InChIKey is BSMAQDVGMQTBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O5/c1-15-13-17(24)16(14-18(15)28-12-9-19(29)26-21(28)31)20(30)27(5)11-8-6-7-10-25-22(32)33-23(2,3)4/h13-14H,6-12H2,1-5H3,(H,25,32)(H,26,29,31).
What are the key properties of tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate?
tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate has a molecular weight of 464.54 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-4-methylbenzoyl]-methylamino]pentyl]carbamate is sourced from PubChem (CID 155674613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).