6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C29H29FN2O4 — CID 155162884

About 6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 155162884) has the molecular formula C29H29FN2O4 and a molecular weight of 488.56 g/mol. Its IUPAC name is 6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 155162884
• Molecular Formula: C29H29FN2O4
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.21
• IUPAC Name: 6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
• SMILES: O=C1COc2ccc(C(=O)N3CCC([C@@H](c4ccccc4)c4ccc(OCCF)cc4)CC3)cc2N1
• InChI: InChI=1S/C29H29FN2O4/c30-14-17-35-24-9-6-21(7-10-24)28(20-4-2-1-3-5-20)22-12-15-32(16-13-22)29(34)23-8-11-26-25(18-23)31-27(33)19-36-26/h1-11,18,22,28H,12-17,19H2,(H,31,33)/t28-/m0/s1
• InChIKey: MTDZUQMMFAQSEL-NDEPHWFRSA-N
• XLogP: 5.05
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 155162884) is 6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3CCC([C@@H](c4ccccc4)c4ccc(OCCF)cc4)CC3)cc2N1.

What is the InChIKey of 6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?

The InChIKey is MTDZUQMMFAQSEL-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H29FN2O4/c30-14-17-35-24-9-6-21(7-10-24)28(20-4-2-1-3-5-20)22-12-15-32(16-13-22)29(34)23-8-11-26-25(18-23)31-27(33)19-36-26/h1-11,18,22,28H,12-17,19H2,(H,31,33)/t28-/m0/s1.

What are the key properties of 6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?

6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 488.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 155162884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).