1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol

C19H23N3O2 — CID 72862851

IUPAC1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol
SMILESOC1(CCNc2ncnc3c2Cc2ccccc2OC3)CCCC1
InChIInChI=1S/C19H23N3O2/c23-19(7-3-4-8-19)9-10-20-18-15-11-14-5-1-2-6-17(14)24-12-16(15)21-13-22-18/h1-2,5-6,13,23H,3-4,7-12H2,(H,20,21,22)
InChIKeyXVSUKDYRCKDKJS-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.07
Rot. Bonds4

About 1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol

1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol (PubChem CID 72862851) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol
PubChem CID72862851
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol
SMILESOC1(CCNc2ncnc3c2Cc2ccccc2OC3)CCCC1
InChIInChI=1S/C19H23N3O2/c23-19(7-3-4-8-19)9-10-20-18-15-11-14-5-1-2-6-17(14)24-12-16(15)21-13-22-18/h1-2,5-6,13,23H,3-4,7-12H2,(H,20,21,22)
InChIKeyXVSUKDYRCKDKJS-UHFFFAOYSA-N
XLogP3.07
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol?
The IUPAC name of 1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol (CID 72862851) is 1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol?
The canonical SMILES for 1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol is OC1(CCNc2ncnc3c2Cc2ccccc2OC3)CCCC1.
What is the InChIKey of 1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol?
The InChIKey is XVSUKDYRCKDKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-19(7-3-4-8-19)9-10-20-18-15-11-14-5-1-2-6-17(14)24-12-16(15)21-13-22-18/h1-2,5-6,13,23H,3-4,7-12H2,(H,20,21,22).
What are the key properties of 1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol?
1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol has a molecular weight of 325.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol is sourced from PubChem (CID 72862851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).