ethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate

C30H32ClN3O4 — CID 66758355

IUPACethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate
SMILESCCOC(=O)Nc1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C30H32ClN3O4/c1-2-37-29(35)33-26-8-3-9-27-25(26)20-21(24-7-4-16-32-28(24)38-27)6-5-17-34-18-14-30(36,15-19-34)22-10-12-23(31)13-11-22/h3-4,6-13,16,36H,2,5,14-15,17-20H2,1H3,(H,33,35)
InChIKeyCWIIIPRXVDVEQE-UHFFFAOYSA-N
MW534.06 g/mol
LogP6.41
Rot. Bonds6

About ethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate

ethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate (PubChem CID 66758355) has the molecular formula C30H32ClN3O4 and a molecular weight of 534.06 g/mol. Its IUPAC name is ethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate
PubChem CID66758355
Molecular FormulaC30H32ClN3O4
Molecular Weight534.06 g/mol
Exact Mass533.21
IUPAC Nameethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate
SMILESCCOC(=O)Nc1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2
InChIInChI=1S/C30H32ClN3O4/c1-2-37-29(35)33-26-8-3-9-27-25(26)20-21(24-7-4-16-32-28(24)38-27)6-5-17-34-18-14-30(36,15-19-34)22-10-12-23(31)13-11-22/h3-4,6-13,16,36H,2,5,14-15,17-20H2,1H3,(H,33,35)
InChIKeyCWIIIPRXVDVEQE-UHFFFAOYSA-N
XLogP6.41
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.06
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate?
The IUPAC name of ethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate (CID 66758355) is ethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate?
The canonical SMILES for ethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate is CCOC(=O)Nc1cccc2c1CC(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1cccnc1O2.
What is the InChIKey of ethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate?
The InChIKey is CWIIIPRXVDVEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O4/c1-2-37-29(35)33-26-8-3-9-27-25(26)20-21(24-7-4-16-32-28(24)38-27)6-5-17-34-18-14-30(36,15-19-34)22-10-12-23(31)13-11-22/h3-4,6-13,16,36H,2,5,14-15,17-20H2,1H3,(H,33,35).
What are the key properties of ethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate?
ethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate has a molecular weight of 534.06 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-[1]benzoxepino[2,3-b]pyridin-7-yl]carbamate is sourced from PubChem (CID 66758355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).