tert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate

C22H26ClFN4O3 — CID 170635491

IUPACtert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate
SMILESCC[C@@H]1/C=C(Cl)/N=C\C(C)=C(C(=O)Nc2cc(NC(=O)OC(C)(C)C)ccc2F)\C=N/1
InChIInChI=1S/C22H26ClFN4O3/c1-6-14-10-19(23)26-11-13(2)16(12-25-14)20(29)28-18-9-15(7-8-17(18)24)27-21(30)31-22(3,4)5/h7-12,14H,6H2,1-5H3,(H,27,30)(H,28,29)/b16-13-,19-10+,25-12-,26-11-/t14-/m1/s1
InChIKeyBEIZONLEIMRMPY-UTAWRYPESA-N
MW448.93 g/mol
LogP5.44
Rot. Bonds4

About tert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate

tert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate (PubChem CID 170635491) has the molecular formula C22H26ClFN4O3 and a molecular weight of 448.93 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate
PubChem CID170635491
Molecular FormulaC22H26ClFN4O3
Molecular Weight448.93 g/mol
Exact Mass448.17
IUPAC Nametert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate
SMILESCC[C@@H]1/C=C(Cl)/N=C\C(C)=C(C(=O)Nc2cc(NC(=O)OC(C)(C)C)ccc2F)\C=N/1
InChIInChI=1S/C22H26ClFN4O3/c1-6-14-10-19(23)26-11-13(2)16(12-25-14)20(29)28-18-9-15(7-8-17(18)24)27-21(30)31-22(3,4)5/h7-12,14H,6H2,1-5H3,(H,27,30)(H,28,29)/b16-13-,19-10+,25-12-,26-11-/t14-/m1/s1
InChIKeyBEIZONLEIMRMPY-UTAWRYPESA-N
XLogP5.44
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[4-fluoro-3-[(4-methylsulfanylbenzoyl)amino]phenyl]carbamate
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tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate
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tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
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tert-butyl N-[3-[[3,4-bis(trifluoromethyl)benzoyl]amino]-4-fluorophenyl]carbamate
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tert-butyl N-[3-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-fluorophenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate (CID 170635491) is tert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate is CC[C@@H]1/C=C(Cl)/N=C\C(C)=C(C(=O)Nc2cc(NC(=O)OC(C)(C)C)ccc2F)\C=N/1.
What is the InChIKey of tert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate?
The InChIKey is BEIZONLEIMRMPY-UTAWRYPESA-N. The full InChI is InChI=1S/C22H26ClFN4O3/c1-6-14-10-19(23)26-11-13(2)16(12-25-14)20(29)28-18-9-15(7-8-17(18)24)27-21(30)31-22(3,4)5/h7-12,14H,6H2,1-5H3,(H,27,30)(H,28,29)/b16-13-,19-10+,25-12-,26-11-/t14-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate?
tert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate has a molecular weight of 448.93 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2R,3E,5Z,7Z)-4-chloro-2-ethyl-7-methyl-2H-1,5-diazonine-8-carbonyl]amino]-4-fluorophenyl]carbamate is sourced from PubChem (CID 170635491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).