6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C28H28N2O3 — CID 150432761

IUPAC6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc([C@@H](c2ccccc2)C2CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C28H28N2O3/c1-19-7-9-21(10-8-19)27(20-5-3-2-4-6-20)22-13-15-30(16-14-22)28(32)23-11-12-25-24(17-23)29-26(31)18-33-25/h2-12,17,22,27H,13-16,18H2,1H3,(H,29,31)/t27-/m1/s1
InChIKeyHKCWYKCNNSPLMF-HHHXNRCGSA-N
MW440.54 g/mol
LogP5.01
Rot. Bonds4

About 6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 150432761) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID150432761
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc([C@@H](c2ccccc2)C2CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C28H28N2O3/c1-19-7-9-21(10-8-19)27(20-5-3-2-4-6-20)22-13-15-30(16-14-22)28(32)23-11-12-25-24(17-23)29-26(31)18-33-25/h2-12,17,22,27H,13-16,18H2,1H3,(H,29,31)/t27-/m1/s1
InChIKeyHKCWYKCNNSPLMF-HHHXNRCGSA-N
XLogP5.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[(S)-[4-(2-fluoroethoxy)phenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155162884
6-[4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 150785554
6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 151634796
6-[4-[(S)-[3-(2-fluoroethoxy)phenyl]-(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 151768251
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
6-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806276
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
N-cyclopropyl-2-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperazin-1-yl]propanamide
CID 55490182
7-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 115966211
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 150432761) is 6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is Cc1ccc([C@@H](c2ccccc2)C2CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1.
What is the InChIKey of 6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HKCWYKCNNSPLMF-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-19-7-9-21(10-8-19)27(20-5-3-2-4-6-20)22-13-15-30(16-14-22)28(32)23-11-12-25-24(17-23)29-26(31)18-33-25/h2-12,17,22,27H,13-16,18H2,1H3,(H,29,31)/t27-/m1/s1.
What are the key properties of 6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 440.54 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(R)-(4-methylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 150432761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).