[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone

C22H25ClFN3O2 — CID 46243952

IUPAC[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone
SMILESNCC1(Cc2ccc(F)cc2)CCN(C(=O)C2CNc3cc(Cl)ccc3O2)CC1
InChIInChI=1S/C22H25ClFN3O2/c23-16-3-6-19-18(11-16)26-13-20(29-19)21(28)27-9-7-22(14-25,8-10-27)12-15-1-4-17(24)5-2-15/h1-6,11,20,26H,7-10,12-14,25H2
InChIKeyHHPBWDCRJWVDQN-UHFFFAOYSA-N
MW417.91 g/mol
LogP3.46
Rot. Bonds4

About [4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone

[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone (PubChem CID 46243952) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is [4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone
PubChem CID46243952
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Name[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone
SMILESNCC1(Cc2ccc(F)cc2)CCN(C(=O)C2CNc3cc(Cl)ccc3O2)CC1
InChIInChI=1S/C22H25ClFN3O2/c23-16-3-6-19-18(11-16)26-13-20(29-19)21(28)27-9-7-22(14-25,8-10-27)12-15-1-4-17(24)5-2-15/h1-6,11,20,26H,7-10,12-14,25H2
InChIKeyHHPBWDCRJWVDQN-UHFFFAOYSA-N
XLogP3.46
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone?
The IUPAC name of [4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone (CID 46243952) is [4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone.
What is the SMILES notation for [4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone?
The canonical SMILES for [4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone is NCC1(Cc2ccc(F)cc2)CCN(C(=O)C2CNc3cc(Cl)ccc3O2)CC1.
What is the InChIKey of [4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone?
The InChIKey is HHPBWDCRJWVDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O2/c23-16-3-6-19-18(11-16)26-13-20(29-19)21(28)27-9-7-22(14-25,8-10-27)12-15-1-4-17(24)5-2-15/h1-6,11,20,26H,7-10,12-14,25H2.
What are the key properties of [4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone?
[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone has a molecular weight of 417.91 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanone is sourced from PubChem (CID 46243952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).