2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane

C27H35ClN2O4 — CID 155698523

IUPAC2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane
SMILESCC.CCC.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(-c3ccccn3)cn1CCO2
InChIInChI=1S/C22H21ClN2O4.C3H8.C2H6/c1-27-8-4-9-28-22-13-21-15(11-17(22)23)19-12-20(26)16(14-25(19)7-10-29-21)18-5-2-3-6-24-18;1-3-2;1-2/h2-3,5-6,11-14H,4,7-10H2,1H3;3H2,1-2H3;1-2H3
InChIKeyWLIHWFMBCLOKKM-UHFFFAOYSA-N
MW487.04 g/mol
LogP6.48
Rot. Bonds6

About 2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane

2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane (PubChem CID 155698523) has the molecular formula C27H35ClN2O4 and a molecular weight of 487.04 g/mol. Its IUPAC name is 2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane.

Molecular Properties

Compound Name2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane
PubChem CID155698523
Molecular FormulaC27H35ClN2O4
Molecular Weight487.04 g/mol
Exact Mass486.23
IUPAC Name2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane
SMILESCC.CCC.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(-c3ccccn3)cn1CCO2
InChIInChI=1S/C22H21ClN2O4.C3H8.C2H6/c1-27-8-4-9-28-22-13-21-15(11-17(22)23)19-12-20(26)16(14-25(19)7-10-29-21)18-5-2-3-6-24-18;1-3-2;1-2/h2-3,5-6,11-14H,4,7-10H2,1H3;3H2,1-2H3;1-2H3
InChIKeyWLIHWFMBCLOKKM-UHFFFAOYSA-N
XLogP6.48
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.04
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane?
The IUPAC name of 2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane (CID 155698523) is 2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane.
What is the SMILES notation for 2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane?
The canonical SMILES for 2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane is CC.CCC.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(-c3ccccn3)cn1CCO2.
What is the InChIKey of 2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane?
The InChIKey is WLIHWFMBCLOKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4.C3H8.C2H6/c1-27-8-4-9-28-22-13-21-15(11-17(22)23)19-12-20(26)16(14-25(19)7-10-29-21)18-5-2-3-6-24-18;1-3-2;1-2/h2-3,5-6,11-14H,4,7-10H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of 2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane?
2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane has a molecular weight of 487.04 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane is sourced from PubChem (CID 155698523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).