2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid

C23H24ClN3O3 — CID 66601998

IUPAC2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1CC1CC1
InChIInChI=1S/C23H24ClN3O3/c24-16-7-8-21-19(11-16)25-23(18-3-1-2-4-20(18)30-21)27-10-9-26(13-15-5-6-15)17(14-27)12-22(28)29/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,28,29)
InChIKeyBDSAAOXAVGRDEC-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.39
Rot. Bonds4

About 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid

2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid (PubChem CID 66601998) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid
PubChem CID66601998
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1CC1CC1
InChIInChI=1S/C23H24ClN3O3/c24-16-7-8-21-19(11-16)25-23(18-3-1-2-4-20(18)30-21)27-10-9-26(13-15-5-6-15)17(14-27)12-22(28)29/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,28,29)
InChIKeyBDSAAOXAVGRDEC-UHFFFAOYSA-N
XLogP4.39
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid?
The IUPAC name of 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid (CID 66601998) is 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid is O=C(O)CC1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1CC1CC1.
What is the InChIKey of 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid?
The InChIKey is BDSAAOXAVGRDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c24-16-7-8-21-19(11-16)25-23(18-3-1-2-4-20(18)30-21)27-10-9-26(13-15-5-6-15)17(14-27)12-22(28)29/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,28,29).
What are the key properties of 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid?
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid has a molecular weight of 425.92 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid is sourced from PubChem (CID 66601998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).