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

C29H29FN2O4 — CID 155162884

IUPAC6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC([C@@H](c4ccccc4)c4ccc(OCCF)cc4)CC3)cc2N1
InChIInChI=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
InChIKeyMTDZUQMMFAQSEL-NDEPHWFRSA-N
MW488.56 g/mol
LogP5.05
Rot. Bonds7

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 Name6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID155162884
Molecular FormulaC29H29FN2O4
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC([C@@H](c4ccccc4)c4ccc(OCCF)cc4)CC3)cc2N1
InChIInChI=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
InChIKeyMTDZUQMMFAQSEL-NDEPHWFRSA-N
XLogP5.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).