8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C23H24N6O2 — CID 118466951

IUPAC8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC=CC(=O)N1CC[C@@H](c2cn3ccnc3c(Nc3ccc4c(c3)NC(=O)CCC4)n2)C1
InChIInChI=1S/C23H24N6O2/c1-2-21(31)28-10-8-16(13-28)19-14-29-11-9-24-23(29)22(27-19)25-17-7-6-15-4-3-5-20(30)26-18(15)12-17/h2,6-7,9,11-12,14,16H,1,3-5,8,10,13H2,(H,25,27)(H,26,30)/t16-/m1/s1
InChIKeyPYPZSYZZOUOKOB-MRXNPFEDSA-N
MW416.49 g/mol
LogP3.25
Rot. Bonds4

About 8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 118466951) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID118466951
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC=CC(=O)N1CC[C@@H](c2cn3ccnc3c(Nc3ccc4c(c3)NC(=O)CCC4)n2)C1
InChIInChI=1S/C23H24N6O2/c1-2-21(31)28-10-8-16(13-28)19-14-29-11-9-24-23(29)22(27-19)25-17-7-6-15-4-3-5-20(30)26-18(15)12-17/h2,6-7,9,11-12,14,16H,1,3-5,8,10,13H2,(H,25,27)(H,26,30)/t16-/m1/s1
InChIKeyPYPZSYZZOUOKOB-MRXNPFEDSA-N
XLogP3.25
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 118466951) is 8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is C=CC(=O)N1CC[C@@H](c2cn3ccnc3c(Nc3ccc4c(c3)NC(=O)CCC4)n2)C1.
What is the InChIKey of 8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is PYPZSYZZOUOKOB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-2-21(31)28-10-8-16(13-28)19-14-29-11-9-24-23(29)22(27-19)25-17-7-6-15-4-3-5-20(30)26-18(15)12-17/h2,6-7,9,11-12,14,16H,1,3-5,8,10,13H2,(H,25,27)(H,26,30)/t16-/m1/s1.
What are the key properties of 8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 416.49 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 118466951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).