3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one

C40H53ClN4O5 — CID 23110499

IUPAC3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one
SMILESCOc1c(OCCCNCCCc2ccccc2)cccc1C1OC(CC(=O)N2CCC(N)CC2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIInChI=1S/C40H53ClN4O5/c1-40(2,3)27-45-33-17-16-29(41)25-32(33)37(50-35(39(45)47)26-36(46)44-22-18-30(42)19-23-44)31-14-8-15-34(38(31)48-4)49-24-10-21-43-20-9-13-28-11-6-5-7-12-28/h5-8,11-12,14-17,25,30,35,37,43H,9-10,13,18-24,26-27,42H2,1-4H3
InChIKeyVDYHJZMULOEAQP-UHFFFAOYSA-N
MW705.34 g/mol
LogP6.55
Rot. Bonds14

About 3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one

3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one (PubChem CID 23110499) has the molecular formula C40H53ClN4O5 and a molecular weight of 705.34 g/mol. Its IUPAC name is 3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one
PubChem CID23110499
Molecular FormulaC40H53ClN4O5
Molecular Weight705.34 g/mol
Exact Mass704.37
IUPAC Name3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one
SMILESCOc1c(OCCCNCCCc2ccccc2)cccc1C1OC(CC(=O)N2CCC(N)CC2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIInChI=1S/C40H53ClN4O5/c1-40(2,3)27-45-33-17-16-29(41)25-32(33)37(50-35(39(45)47)26-36(46)44-22-18-30(42)19-23-44)31-14-8-15-34(38(31)48-4)49-24-10-21-43-20-9-13-28-11-6-5-7-12-28/h5-8,11-12,14-17,25,30,35,37,43H,9-10,13,18-24,26-27,42H2,1-4H3
InChIKeyVDYHJZMULOEAQP-UHFFFAOYSA-N
XLogP6.55
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.34
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one (CID 23110499) is 3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one is COc1c(OCCCNCCCc2ccccc2)cccc1C1OC(CC(=O)N2CCC(N)CC2)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.
What is the InChIKey of 3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one?
The InChIKey is VDYHJZMULOEAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53ClN4O5/c1-40(2,3)27-45-33-17-16-29(41)25-32(33)37(50-35(39(45)47)26-36(46)44-22-18-30(42)19-23-44)31-14-8-15-34(38(31)48-4)49-24-10-21-43-20-9-13-28-11-6-5-7-12-28/h5-8,11-12,14-17,25,30,35,37,43H,9-10,13,18-24,26-27,42H2,1-4H3.
What are the key properties of 3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one?
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one has a molecular weight of 705.34 g/mol, XLogP of 6.55, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-7-chloro-1-(2,2-dimethylpropyl)-5-[2-methoxy-3-[3-(3-phenylpropylamino)propoxy]phenyl]-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 23110499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).