1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride

C21H31Cl2N5O3 — CID 166600288

IUPAC1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCCN(c3nc4ccccc4o3)CC2)C1.Cl.Cl
InChIInChI=1S/C21H29N5O3.2ClH/c1-15(27)26-13-16(7-8-17(22)14-26)20(28)24-9-4-10-25(12-11-24)21-23-18-5-2-3-6-19(18)29-21;;/h2-3,5-6,16-17H,4,7-14,22H2,1H3;2*1H/t16-,17+;;/m1../s1
InChIKeyHFRYGBJEHQZRAN-LWPKXAGOSA-N
MW472.42 g/mol
LogP2.30
Rot. Bonds2

About 1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride

1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride (PubChem CID 166600288) has the molecular formula C21H31Cl2N5O3 and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride
PubChem CID166600288
Molecular FormulaC21H31Cl2N5O3
Molecular Weight472.42 g/mol
Exact Mass471.18
IUPAC Name1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCCN(c3nc4ccccc4o3)CC2)C1.Cl.Cl
InChIInChI=1S/C21H29N5O3.2ClH/c1-15(27)26-13-16(7-8-17(22)14-26)20(28)24-9-4-10-25(12-11-24)21-23-18-5-2-3-6-19(18)29-21;;/h2-3,5-6,16-17H,4,7-14,22H2,1H3;2*1H/t16-,17+;;/m1../s1
InChIKeyHFRYGBJEHQZRAN-LWPKXAGOSA-N
XLogP2.30
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081639
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879831
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 165435446
[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 95502907
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 70769541
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 56873239

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride (CID 166600288) is 1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride is CC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCCN(c3nc4ccccc4o3)CC2)C1.Cl.Cl.
What is the InChIKey of 1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride?
The InChIKey is HFRYGBJEHQZRAN-LWPKXAGOSA-N. The full InChI is InChI=1S/C21H29N5O3.2ClH/c1-15(27)26-13-16(7-8-17(22)14-26)20(28)24-9-4-10-25(12-11-24)21-23-18-5-2-3-6-19(18)29-21;;/h2-3,5-6,16-17H,4,7-14,22H2,1H3;2*1H/t16-,17+;;/m1../s1.
What are the key properties of 1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride?
1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride has a molecular weight of 472.42 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 166600288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).