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

C30H31FN2O5 — CID 150785554

IUPAC6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc([C@H](c2ccccc2)C2CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)ccc1OCCF
InChIInChI=1S/C30H31FN2O5/c1-36-27-18-22(7-10-26(27)37-16-13-31)29(20-5-3-2-4-6-20)21-11-14-33(15-12-21)30(35)23-8-9-25-24(17-23)32-28(34)19-38-25/h2-10,17-18,21,29H,11-16,19H2,1H3,(H,32,34)/t29-/m1/s1
InChIKeyKCTURVYMDBUARE-GDLZYMKVSA-N
MW518.59 g/mol
LogP5.06
Rot. Bonds8

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

6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 150785554) has the molecular formula C30H31FN2O5 and a molecular weight of 518.59 g/mol. Its IUPAC name is 6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID150785554
Molecular FormulaC30H31FN2O5
Molecular Weight518.59 g/mol
Exact Mass518.22
IUPAC Name6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc([C@H](c2ccccc2)C2CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)ccc1OCCF
InChIInChI=1S/C30H31FN2O5/c1-36-27-18-22(7-10-26(27)37-16-13-31)29(20-5-3-2-4-6-20)21-11-14-33(15-12-21)30(35)23-8-9-25-24(17-23)32-28(34)19-38-25/h2-10,17-18,21,29H,11-16,19H2,1H3,(H,32,34)/t29-/m1/s1
InChIKeyKCTURVYMDBUARE-GDLZYMKVSA-N
XLogP5.06
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 150785554) is 6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is COc1cc([C@H](c2ccccc2)C2CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)ccc1OCCF.
What is the InChIKey of 6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KCTURVYMDBUARE-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H31FN2O5/c1-36-27-18-22(7-10-26(27)37-16-13-31)29(20-5-3-2-4-6-20)21-11-14-33(15-12-21)30(35)23-8-9-25-24(17-23)32-28(34)19-38-25/h2-10,17-18,21,29H,11-16,19H2,1H3,(H,32,34)/t29-/m1/s1.
What are the key properties of 6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 518.59 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 150785554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).