[4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone

C31H34N6O3 — CID 167220312

IUPAC[4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(-c2cc3c(-c4ccc(C(=O)N5CCOCC5)cc4)c[nH]c3nn2)cc2c1N1CCN(C)C[C@H]1COC2
InChIInChI=1S/C31H34N6O3/c1-20-13-23(14-24-18-40-19-25-17-35(2)7-8-37(25)29(20)24)28-15-26-27(16-32-30(26)34-33-28)21-3-5-22(6-4-21)31(38)36-9-11-39-12-10-36/h3-6,13-16,25H,7-12,17-19H2,1-2H3,(H,32,34)/t25-/m0/s1
InChIKeyUWXAPHNEHZYKIR-VWLOTQADSA-N
MW538.65 g/mol
LogP3.72
Rot. Bonds3

About [4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone

[4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 167220312) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is [4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID167220312
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name[4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(-c2cc3c(-c4ccc(C(=O)N5CCOCC5)cc4)c[nH]c3nn2)cc2c1N1CCN(C)C[C@H]1COC2
InChIInChI=1S/C31H34N6O3/c1-20-13-23(14-24-18-40-19-25-17-35(2)7-8-37(25)29(20)24)28-15-26-27(16-32-30(26)34-33-28)21-3-5-22(6-4-21)31(38)36-9-11-39-12-10-36/h3-6,13-16,25H,7-12,17-19H2,1-2H3,(H,32,34)/t25-/m0/s1
InChIKeyUWXAPHNEHZYKIR-VWLOTQADSA-N
XLogP3.72
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone
CID 167220515
[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 167220222
3-methyl-9-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
CID 167220508
[4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 146274685
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
4-[5-(3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 155777579
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1,3-oxazolidin-3-yl)methanone
CID 146274855
4-[2-[(4aS)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide;[4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;[4-[2-[(4aS)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2-methylphenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;[4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 167587820
(4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
CID 167219984
4-[2-[(4aR)-3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide
CID 155777567
3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine
CID 167220355
[4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 146274822

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone (CID 167220312) is [4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone is Cc1cc(-c2cc3c(-c4ccc(C(=O)N5CCOCC5)cc4)c[nH]c3nn2)cc2c1N1CCN(C)C[C@H]1COC2.
What is the InChIKey of [4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is UWXAPHNEHZYKIR-VWLOTQADSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-20-13-23(14-24-18-40-19-25-17-35(2)7-8-37(25)29(20)24)28-15-26-27(16-32-30(26)34-33-28)21-3-5-22(6-4-21)31(38)36-9-11-39-12-10-36/h3-6,13-16,25H,7-12,17-19H2,1-2H3,(H,32,34)/t25-/m0/s1.
What are the key properties of [4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone?
[4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 538.65 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 167220312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).