N-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide

C19H26ClFN4O3 — CID 169215923

IUPACN-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2cc(F)cc(Cl)c2)C(=O)C1
InChIInChI=1S/C19H26ClFN4O3/c1-19(2,3)23-17(27)10-24-5-4-6-25(18(28)12-24)11-16(26)22-15-8-13(20)7-14(21)9-15/h7-9H,4-6,10-12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyVHRWEMKPBDXGOQ-UHFFFAOYSA-N
MW412.89 g/mol
LogP1.87
Rot. Bonds5

About N-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide (PubChem CID 169215923) has the molecular formula C19H26ClFN4O3 and a molecular weight of 412.89 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide
PubChem CID169215923
Molecular FormulaC19H26ClFN4O3
Molecular Weight412.89 g/mol
Exact Mass412.17
IUPAC NameN-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2cc(F)cc(Cl)c2)C(=O)C1
InChIInChI=1S/C19H26ClFN4O3/c1-19(2,3)23-17(27)10-24-5-4-6-25(18(28)12-24)11-16(26)22-15-8-13(20)7-14(21)9-15/h7-9H,4-6,10-12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyVHRWEMKPBDXGOQ-UHFFFAOYSA-N
XLogP1.87
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide (CID 169215923) is N-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2cc(F)cc(Cl)c2)C(=O)C1.
What is the InChIKey of N-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide?
The InChIKey is VHRWEMKPBDXGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN4O3/c1-19(2,3)23-17(27)10-24-5-4-6-25(18(28)12-24)11-16(26)22-15-8-13(20)7-14(21)9-15/h7-9H,4-6,10-12H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide has a molecular weight of 412.89 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[2-(3-chloro-5-fluoroanilino)-2-oxoethyl]-3-oxo-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 169215923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).