(6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

C16H27N5O2 — CID 125019920

IUPAC(6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2cnc[nH]2)CCN(C2CCOCC2)C1
InChIInChI=1S/C16H27N5O2/c1-17-16(22)13-9-20(11-14-8-18-12-19-14)4-5-21(10-13)15-2-6-23-7-3-15/h8,12-13,15H,2-7,9-11H2,1H3,(H,17,22)(H,18,19)/t13-/m1/s1
InChIKeyXZJTVHNTIAYVSG-CYBMUJFWSA-N
MW321.43 g/mol
LogP0.07
Rot. Bonds4

About (6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide

(6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (PubChem CID 125019920) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is (6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
PubChem CID125019920
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name(6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2cnc[nH]2)CCN(C2CCOCC2)C1
InChIInChI=1S/C16H27N5O2/c1-17-16(22)13-9-20(11-14-8-18-12-19-14)4-5-21(10-13)15-2-6-23-7-3-15/h8,12-13,15H,2-7,9-11H2,1H3,(H,17,22)(H,18,19)/t13-/m1/s1
InChIKeyXZJTVHNTIAYVSG-CYBMUJFWSA-N
XLogP0.07
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The IUPAC name of (6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide (CID 125019920) is (6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is CNC(=O)[C@@H]1CN(Cc2cnc[nH]2)CCN(C2CCOCC2)C1.
What is the InChIKey of (6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
The InChIKey is XZJTVHNTIAYVSG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-17-16(22)13-9-20(11-14-8-18-12-19-14)4-5-21(10-13)15-2-6-23-7-3-15/h8,12-13,15H,2-7,9-11H2,1H3,(H,17,22)(H,18,19)/t13-/m1/s1.
What are the key properties of (6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide?
(6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide has a molecular weight of 321.43 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(1H-imidazol-5-ylmethyl)-N-methyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 125019920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).