(3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide

C22H33N5O3 — CID 176502898

IUPAC(3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide
SMILESCC(C)CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)Cc2ccc3nonc3c2)CN(C)C1
InChIInChI=1S/C22H33N5O3/c1-15(2)5-10-21(28)23-18-8-7-17(13-26(3)14-18)22(29)27(4)12-16-6-9-19-20(11-16)25-30-24-19/h6,9,11,15,17-18H,5,7-8,10,12-14H2,1-4H3,(H,23,28)/t17-,18+/m1/s1
InChIKeyBVOBNZGBZWHXMJ-MSOLQXFVSA-N
MW415.54 g/mol
LogP2.44
Rot. Bonds7

About (3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide

(3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide (PubChem CID 176502898) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is (3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide
PubChem CID176502898
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name(3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide
SMILESCC(C)CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)Cc2ccc3nonc3c2)CN(C)C1
InChIInChI=1S/C22H33N5O3/c1-15(2)5-10-21(28)23-18-8-7-17(13-26(3)14-18)22(29)27(4)12-16-6-9-19-20(11-16)25-30-24-19/h6,9,11,15,17-18H,5,7-8,10,12-14H2,1-4H3,(H,23,28)/t17-,18+/m1/s1
InChIKeyBVOBNZGBZWHXMJ-MSOLQXFVSA-N
XLogP2.44
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide?
The IUPAC name of (3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide (CID 176502898) is (3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide is CC(C)CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)Cc2ccc3nonc3c2)CN(C)C1.
What is the InChIKey of (3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide?
The InChIKey is BVOBNZGBZWHXMJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-15(2)5-10-21(28)23-18-8-7-17(13-26(3)14-18)22(29)27(4)12-16-6-9-19-20(11-16)25-30-24-19/h6,9,11,15,17-18H,5,7-8,10,12-14H2,1-4H3,(H,23,28)/t17-,18+/m1/s1.
What are the key properties of (3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide?
(3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide is sourced from PubChem (CID 176502898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).