(6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide

C17H24N4O4 — CID 125021208

IUPAC(6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2noc3c2CCCC3)C1
InChIInChI=1S/C17H24N4O4/c1-11(22)20-7-8-21(10-12(9-20)16(23)18-2)17(24)15-13-5-3-4-6-14(13)25-19-15/h12H,3-10H2,1-2H3,(H,18,23)/t12-/m1/s1
InChIKeyYIBPANHTOYYBKE-GFCCVEGCSA-N
MW348.40 g/mol
LogP0.22
Rot. Bonds2

About (6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide

(6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide (PubChem CID 125021208) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide
PubChem CID125021208
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2noc3c2CCCC3)C1
InChIInChI=1S/C17H24N4O4/c1-11(22)20-7-8-21(10-12(9-20)16(23)18-2)17(24)15-13-5-3-4-6-14(13)25-19-15/h12H,3-10H2,1-2H3,(H,18,23)/t12-/m1/s1
InChIKeyYIBPANHTOYYBKE-GFCCVEGCSA-N
XLogP0.22
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide (CID 125021208) is (6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide is CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2noc3c2CCCC3)C1.
What is the InChIKey of (6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide?
The InChIKey is YIBPANHTOYYBKE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-11(22)20-7-8-21(10-12(9-20)16(23)18-2)17(24)15-13-5-3-4-6-14(13)25-19-15/h12H,3-10H2,1-2H3,(H,18,23)/t12-/m1/s1.
What are the key properties of (6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide?
(6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-acetyl-N-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 125021208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).