5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one

C22H26N4O2 — CID 146641539

IUPAC5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCn1ccc2c1CCCN(CCN1CCC(c3noc4ccccc34)C1)C2=O
InChIInChI=1S/C22H26N4O2/c1-24-11-9-17-19(24)6-4-10-26(22(17)27)14-13-25-12-8-16(15-25)21-18-5-2-3-7-20(18)28-23-21/h2-3,5,7,9,11,16H,4,6,8,10,12-15H2,1H3
InChIKeyWZYGGOCYDFOBGL-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.04
Rot. Bonds4

About 5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one

5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (PubChem CID 146641539) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.

Molecular Properties

Compound Name5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
PubChem CID146641539
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
SMILESCn1ccc2c1CCCN(CCN1CCC(c3noc4ccccc34)C1)C2=O
InChIInChI=1S/C22H26N4O2/c1-24-11-9-17-19(24)6-4-10-26(22(17)27)14-13-25-12-8-16(15-25)21-18-5-2-3-7-20(18)28-23-21/h2-3,5,7,9,11,16H,4,6,8,10,12-15H2,1H3
InChIKeyWZYGGOCYDFOBGL-UHFFFAOYSA-N
XLogP3.04
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The IUPAC name of 5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one (CID 146641539) is 5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one.
What is the SMILES notation for 5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The canonical SMILES for 5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is Cn1ccc2c1CCCN(CCN1CCC(c3noc4ccccc34)C1)C2=O.
What is the InChIKey of 5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
The InChIKey is WZYGGOCYDFOBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-24-11-9-17-19(24)6-4-10-26(22(17)27)14-13-25-12-8-16(15-25)21-18-5-2-3-7-20(18)28-23-21/h2-3,5,7,9,11,16H,4,6,8,10,12-15H2,1H3.
What are the key properties of 5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one?
5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one has a molecular weight of 378.48 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(1,2-benzoxazol-3-yl)pyrrolidin-1-yl]ethyl]-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one is sourced from PubChem (CID 146641539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).