(2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid

C27H23FN4O3 — CID 29128088

IUPAC(2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C27H23FN4O3/c28-17-9-10-18-20(16-29-22(18)15-17)25(27(33)34)31-11-13-32(14-12-31)26-19-5-1-3-7-23(19)35-24-8-4-2-6-21(24)30-26/h1-10,15-16,25,29H,11-14H2,(H,33,34)/t25-/m1/s1
InChIKeyMOJDTBMUFXALKI-RUZDIDTESA-N
MW470.50 g/mol
LogP4.93
Rot. Bonds3

About (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid

(2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid (PubChem CID 29128088) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
PubChem CID29128088
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name(2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid
SMILESO=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C27H23FN4O3/c28-17-9-10-18-20(16-29-22(18)15-17)25(27(33)34)31-11-13-32(14-12-31)26-19-5-1-3-7-23(19)35-24-8-4-2-6-21(24)30-26/h1-10,15-16,25,29H,11-14H2,(H,33,34)/t25-/m1/s1
InChIKeyMOJDTBMUFXALKI-RUZDIDTESA-N
XLogP4.93
TPSA81.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The IUPAC name of (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid (CID 29128088) is (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid.
What is the SMILES notation for (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The canonical SMILES for (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid is O=C(O)[C@@H](c1c[nH]c2cc(F)ccc12)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid?
The InChIKey is MOJDTBMUFXALKI-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23FN4O3/c28-17-9-10-18-20(16-29-22(18)15-17)25(27(33)34)31-11-13-32(14-12-31)26-19-5-1-3-7-23(19)35-24-8-4-2-6-21(24)30-26/h1-10,15-16,25,29H,11-14H2,(H,33,34)/t25-/m1/s1.
What are the key properties of (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid?
(2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid has a molecular weight of 470.50 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 29128088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).