[6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C24H27N7O2 — CID 42603330

IUPAC[6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4c(C)ccnc4o3)CC(C)C2C)c1
InChIInChI=1S/C24H27N7O2/c1-15-5-6-20(31-26-9-10-27-31)19(13-15)23(32)30-12-11-29(14-17(3)18(30)4)24-28-21-16(2)7-8-25-22(21)33-24/h5-10,13,17-18H,11-12,14H2,1-4H3
InChIKeyBJLDEPWTNXHRTK-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.41
Rot. Bonds3

About [6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 42603330) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is [6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID42603330
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name[6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4c(C)ccnc4o3)CC(C)C2C)c1
InChIInChI=1S/C24H27N7O2/c1-15-5-6-20(31-26-9-10-27-31)19(13-15)23(32)30-12-11-29(14-17(3)18(30)4)24-28-21-16(2)7-8-25-22(21)33-24/h5-10,13,17-18H,11-12,14H2,1-4H3
InChIKeyBJLDEPWTNXHRTK-UHFFFAOYSA-N
XLogP3.41
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 42603330) is [6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4c(C)ccnc4o3)CC(C)C2C)c1.
What is the InChIKey of [6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is BJLDEPWTNXHRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-15-5-6-20(31-26-9-10-27-31)19(13-15)23(32)30-12-11-29(14-17(3)18(30)4)24-28-21-16(2)7-8-25-22(21)33-24/h5-10,13,17-18H,11-12,14H2,1-4H3.
What are the key properties of [6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 445.53 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethyl-4-(7-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 42603330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).