7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one

C22H24N2O3 — CID 54501821

IUPAC7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
SMILESCCCC(CC)N1N=C(c2ccccc2)c2cc3c(cc2CC1=O)OCO3
InChIInChI=1S/C22H24N2O3/c1-3-8-17(4-2)24-21(25)12-16-11-19-20(27-14-26-19)13-18(16)22(23-24)15-9-6-5-7-10-15/h5-7,9-11,13,17H,3-4,8,12,14H2,1-2H3
InChIKeyYCYQKANRLUEHHX-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.13
Rot. Bonds5

About 7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one

7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one (PubChem CID 54501821) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one.

Molecular Properties

Compound Name7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
PubChem CID54501821
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
SMILESCCCC(CC)N1N=C(c2ccccc2)c2cc3c(cc2CC1=O)OCO3
InChIInChI=1S/C22H24N2O3/c1-3-8-17(4-2)24-21(25)12-16-11-19-20(27-14-26-19)13-18(16)22(23-24)15-9-6-5-7-10-15/h5-7,9-11,13,17H,3-4,8,12,14H2,1-2H3
InChIKeyYCYQKANRLUEHHX-UHFFFAOYSA-N
XLogP4.13
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The IUPAC name of 7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one (CID 54501821) is 7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one.
What is the SMILES notation for 7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The canonical SMILES for 7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one is CCCC(CC)N1N=C(c2ccccc2)c2cc3c(cc2CC1=O)OCO3.
What is the InChIKey of 7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The InChIKey is YCYQKANRLUEHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-3-8-17(4-2)24-21(25)12-16-11-19-20(27-14-26-19)13-18(16)22(23-24)15-9-6-5-7-10-15/h5-7,9-11,13,17H,3-4,8,12,14H2,1-2H3.
What are the key properties of 7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one has a molecular weight of 364.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexan-3-yl-5-phenyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one is sourced from PubChem (CID 54501821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).