4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one

C26H30ClN5O2 — CID 45166477

IUPAC4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cccn1-c1ccc(Cl)cn1)CCO2
InChIInChI=1S/C26H30ClN5O2/c1-2-23-26(33)28-9-11-31(23)16-19-5-7-24-20(14-19)17-30(12-13-34-24)18-22-4-3-10-32(22)25-8-6-21(27)15-29-25/h3-8,10,14-15,23H,2,9,11-13,16-18H2,1H3,(H,28,33)
InChIKeyNOWQMXIFLDGEEP-UHFFFAOYSA-N
MW480.01 g/mol
LogP3.63
Rot. Bonds6

About 4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one

4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one (PubChem CID 45166477) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
PubChem CID45166477
Molecular FormulaC26H30ClN5O2
Molecular Weight480.01 g/mol
Exact Mass479.21
IUPAC Name4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cccn1-c1ccc(Cl)cn1)CCO2
InChIInChI=1S/C26H30ClN5O2/c1-2-23-26(33)28-9-11-31(23)16-19-5-7-24-20(14-19)17-30(12-13-34-24)18-22-4-3-10-32(22)25-8-6-21(27)15-29-25/h3-8,10,14-15,23H,2,9,11-13,16-18H2,1H3,(H,28,33)
InChIKeyNOWQMXIFLDGEEP-UHFFFAOYSA-N
XLogP3.63
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one (CID 45166477) is 4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cccn1-c1ccc(Cl)cn1)CCO2.
What is the InChIKey of 4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
The InChIKey is NOWQMXIFLDGEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c1-2-23-26(33)28-9-11-31(23)16-19-5-7-24-20(14-19)17-30(12-13-34-24)18-22-4-3-10-32(22)25-8-6-21(27)15-29-25/h3-8,10,14-15,23H,2,9,11-13,16-18H2,1H3,(H,28,33).
What are the key properties of 4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one?
4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one has a molecular weight of 480.01 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 45166477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).