(4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

C18H22N4O4 — CID 125168819

IUPAC(4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
SMILESCC(C)(C)c1ccc2oc(CNC(=O)[C@H]3CCC(=O)NC(=O)N3)nc2c1
InChIInChI=1S/C18H22N4O4/c1-18(2,3)10-4-6-13-12(8-10)20-15(26-13)9-19-16(24)11-5-7-14(23)22-17(25)21-11/h4,6,8,11H,5,7,9H2,1-3H3,(H,19,24)(H2,21,22,23,25)/t11-/m1/s1
InChIKeyKVSSDSXKSYBBDT-LLVKDONJSA-N
MW358.40 g/mol
LogP1.73
Rot. Bonds3

About (4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

(4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide (PubChem CID 125168819) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
PubChem CID125168819
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
SMILESCC(C)(C)c1ccc2oc(CNC(=O)[C@H]3CCC(=O)NC(=O)N3)nc2c1
InChIInChI=1S/C18H22N4O4/c1-18(2,3)10-4-6-13-12(8-10)20-15(26-13)9-19-16(24)11-5-7-14(23)22-17(25)21-11/h4,6,8,11H,5,7,9H2,1-3H3,(H,19,24)(H2,21,22,23,25)/t11-/m1/s1
InChIKeyKVSSDSXKSYBBDT-LLVKDONJSA-N
XLogP1.73
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
CID 118776600
(4R)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
CID 125170845
1-(5-tert-butyl-1,3-benzoxazol-2-yl)-N-methylmethanamine
CID 43554598
N-[(4-tert-butylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110793335
(3R)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
CID 125162951
(4S)-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
CID 125176987
(4S)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-4-morpholin-4-ylpentanamide
CID 124757540
N-[2-(1,3-benzoxazol-2-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 110741831
N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]propan-2-amine
CID 54924309
5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006
N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110794636
3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
CID 43554566

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The IUPAC name of (4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide (CID 125168819) is (4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide.
What is the SMILES notation for (4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The canonical SMILES for (4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide is CC(C)(C)c1ccc2oc(CNC(=O)[C@H]3CCC(=O)NC(=O)N3)nc2c1.
What is the InChIKey of (4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The InChIKey is KVSSDSXKSYBBDT-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-18(2,3)10-4-6-13-12(8-10)20-15(26-13)9-19-16(24)11-5-7-14(23)22-17(25)21-11/h4,6,8,11H,5,7,9H2,1-3H3,(H,19,24)(H2,21,22,23,25)/t11-/m1/s1.
What are the key properties of (4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
(4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide is sourced from PubChem (CID 125168819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).