[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C21H25N5O2 — CID 46379720

IUPAC[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1CCCN(Cc2noc3ccccc23)CC1
InChIInChI=1S/C21H25N5O2/c27-21(20-16-7-1-3-8-17(16)22-23-20)26-11-5-10-25(12-13-26)14-18-15-6-2-4-9-19(15)28-24-18/h2,4,6,9H,1,3,5,7-8,10-14H2,(H,22,23)
InChIKeyOYUOUUVWRDJVDZ-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.78
Rot. Bonds3

About [4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 46379720) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID46379720
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1CCCN(Cc2noc3ccccc23)CC1
InChIInChI=1S/C21H25N5O2/c27-21(20-16-7-1-3-8-17(16)22-23-20)26-11-5-10-25(12-13-26)14-18-15-6-2-4-9-19(15)28-24-18/h2,4,6,9H,1,3,5,7-8,10-14H2,(H,22,23)
InChIKeyOYUOUUVWRDJVDZ-UHFFFAOYSA-N
XLogP2.78
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 50822575
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 126804835
furan-3-yl-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 134712403
[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 20972211
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 126769513
[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 71791958
2-(1,2-benzoxazol-3-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)acetamide
CID 77088501
1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone
CID 50822593
4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 165423746
[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone
CID 20972229
1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 46379720) is [4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is O=C(c1n[nH]c2c1CCCC2)N1CCCN(Cc2noc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is OYUOUUVWRDJVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c27-21(20-16-7-1-3-8-17(16)22-23-20)26-11-5-10-25(12-13-26)14-18-15-6-2-4-9-19(15)28-24-18/h2,4,6,9H,1,3,5,7-8,10-14H2,(H,22,23).
What are the key properties of [4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 379.46 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 46379720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).