7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C22H30N4O2 — CID 95200737

IUPAC7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1cnc(C)c(-c2cc(O)c3c(c2)CN(CC[C@H]2CCCN2C)CCO3)n1
InChIInChI=1S/C22H30N4O2/c1-15-13-23-16(2)21(24-15)17-11-18-14-26(8-6-19-5-4-7-25(19)3)9-10-28-22(18)20(27)12-17/h11-13,19,27H,4-10,14H2,1-3H3/t19-/m1/s1
InChIKeyZXUJUSVIULZSHP-LJQANCHMSA-N
MW382.51 g/mol
LogP3.14
Rot. Bonds4

About 7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 95200737) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID95200737
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1cnc(C)c(-c2cc(O)c3c(c2)CN(CC[C@H]2CCCN2C)CCO3)n1
InChIInChI=1S/C22H30N4O2/c1-15-13-23-16(2)21(24-15)17-11-18-14-26(8-6-19-5-4-7-25(19)3)9-10-28-22(18)20(27)12-17/h11-13,19,27H,4-10,14H2,1-3H3/t19-/m1/s1
InChIKeyZXUJUSVIULZSHP-LJQANCHMSA-N
XLogP3.14
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 95200737) is 7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1cnc(C)c(-c2cc(O)c3c(c2)CN(CC[C@H]2CCCN2C)CCO3)n1.
What is the InChIKey of 7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is ZXUJUSVIULZSHP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-15-13-23-16(2)21(24-15)17-11-18-14-26(8-6-19-5-4-7-25(19)3)9-10-28-22(18)20(27)12-17/h11-13,19,27H,4-10,14H2,1-3H3/t19-/m1/s1.
What are the key properties of 7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 382.51 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,6-dimethylpyrazin-2-yl)-4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 95200737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).