(2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide

C33H37FN4O4 — CID 70691550

About (2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide

(2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide (PubChem CID 70691550) has the molecular formula C33H37FN4O4 and a molecular weight of 572.68 g/mol. Its IUPAC name is (2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide
• PubChem CID: 70691550
• Molecular Formula: C33H37FN4O4
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.28
• IUPAC Name: (2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide
• SMILES: Cc1cc(F)ccc1Oc1ccc2c(c1)C(=O)N([C@@H](C(=O)NC1CCN(Cc3ccccc3)CC1)C(C)C)CC(=O)N2
• InChI: InChI=1S/C33H37FN4O4/c1-21(2)31(32(40)35-25-13-15-37(16-14-25)19-23-7-5-4-6-8-23)38-20-30(39)36-28-11-10-26(18-27(28)33(38)41)42-29-12-9-24(34)17-22(29)3/h4-12,17-18,21,25,31H,13-16,19-20H2,1-3H3,(H,35,40)(H,36,39)/t31-/m1/s1
• InChIKey: VFIJKLBXXCLTKD-WJOKGBTCSA-N
• XLogP: 5.13
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide?

The IUPAC name of (2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide (CID 70691550) is (2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide.

What is the SMILES notation for (2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide?

The canonical SMILES for (2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide is Cc1cc(F)ccc1Oc1ccc2c(c1)C(=O)N([C@@H](C(=O)NC1CCN(Cc3ccccc3)CC1)C(C)C)CC(=O)N2.

What is the InChIKey of (2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide?

The InChIKey is VFIJKLBXXCLTKD-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H37FN4O4/c1-21(2)31(32(40)35-25-13-15-37(16-14-25)19-23-7-5-4-6-8-23)38-20-30(39)36-28-11-10-26(18-27(28)33(38)41)42-29-12-9-24(34)17-22(29)3/h4-12,17-18,21,25,31H,13-16,19-20H2,1-3H3,(H,35,40)(H,36,39)/t31-/m1/s1.

What are the key properties of (2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide?

(2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide has a molecular weight of 572.68 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1-benzylpiperidin-4-yl)-2-[7-(4-fluoro-2-methylphenoxy)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-methylbutanamide is sourced from PubChem (CID 70691550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).