8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one

C25H26ClN3O3 — CID 18918975

IUPAC8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one
SMILESCC(C)(C)n1ncc2c(c1=O)OCCCN2Cc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H26ClN3O3/c1-25(2,3)29-24(31)23-21(15-27-29)28(13-4-14-32-23)16-17-5-7-18(8-6-17)22(30)19-9-11-20(26)12-10-19/h5-12,15H,4,13-14,16H2,1-3H3
InChIKeyFCRUXCAZTNYVKR-UHFFFAOYSA-N
MW451.95 g/mol
LogP4.67
Rot. Bonds4

About 8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one

8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one (PubChem CID 18918975) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one.

Molecular Properties

Compound Name8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one
PubChem CID18918975
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one
SMILESCC(C)(C)n1ncc2c(c1=O)OCCCN2Cc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H26ClN3O3/c1-25(2,3)29-24(31)23-21(15-27-29)28(13-4-14-32-23)16-17-5-7-18(8-6-17)22(30)19-9-11-20(26)12-10-19/h5-12,15H,4,13-14,16H2,1-3H3
InChIKeyFCRUXCAZTNYVKR-UHFFFAOYSA-N
XLogP4.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one
CID 18919212
(4-chlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724233
2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
CID 22358137
2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 19807199
4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid
CID 168861218
5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one
CID 56800506
4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide
CID 168873537
1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid
CID 169451307
2-tert-butyl-4-chloro-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]pyridazin-3-one
CID 49225795
[4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174742092
5-[(4-chlorophenyl)methyl]-2-(piperidine-1-carbonyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 50797858
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one?
The IUPAC name of 8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one (CID 18918975) is 8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one.
What is the SMILES notation for 8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one?
The canonical SMILES for 8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one is CC(C)(C)n1ncc2c(c1=O)OCCCN2Cc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one?
The InChIKey is FCRUXCAZTNYVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-25(2,3)29-24(31)23-21(15-27-29)28(13-4-14-32-23)16-17-5-7-18(8-6-17)22(30)19-9-11-20(26)12-10-19/h5-12,15H,4,13-14,16H2,1-3H3.
What are the key properties of 8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one?
8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one has a molecular weight of 451.95 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one is sourced from PubChem (CID 18918975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).