1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one

C29H31N3O3 — CID 42688599

IUPAC1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(C2=Nc3ccccc3Oc3ccc(OC)cc32)CC1C)c1ccccc1
InChIInChI=1S/C29H31N3O3/c1-4-23(21-10-6-5-7-11-21)29(33)32-17-16-31(19-20(32)2)28-24-18-22(34-3)14-15-26(24)35-27-13-9-8-12-25(27)30-28/h5-15,18,20,23H,4,16-17,19H2,1-3H3
InChIKeyRZULDVUCPGOQOZ-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.61
Rot. Bonds4

About 1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one

1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 42688599) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one
PubChem CID42688599
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(C2=Nc3ccccc3Oc3ccc(OC)cc32)CC1C)c1ccccc1
InChIInChI=1S/C29H31N3O3/c1-4-23(21-10-6-5-7-11-21)29(33)32-17-16-31(19-20(32)2)28-24-18-22(34-3)14-15-26(24)35-27-13-9-8-12-25(27)30-28/h5-15,18,20,23H,4,16-17,19H2,1-3H3
InChIKeyRZULDVUCPGOQOZ-UHFFFAOYSA-N
XLogP5.61
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one (CID 42688599) is 1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCN(C2=Nc3ccccc3Oc3ccc(OC)cc32)CC1C)c1ccccc1.
What is the InChIKey of 1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is RZULDVUCPGOQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-4-23(21-10-6-5-7-11-21)29(33)32-17-16-31(19-20(32)2)28-24-18-22(34-3)14-15-26(24)35-27-13-9-8-12-25(27)30-28/h5-15,18,20,23H,4,16-17,19H2,1-3H3.
What are the key properties of 1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one?
1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 469.59 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 42688599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).