8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C23H28FN3O4 — CID 89128515

IUPAC8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESNc1cc2c(c(C(=O)NC[C@@H]3CCN(Cc4ccc(F)cc4)CC3O)c1)OCCCO2
InChIInChI=1S/C23H28FN3O4/c24-17-4-2-15(3-5-17)13-27-7-6-16(20(28)14-27)12-26-23(29)19-10-18(25)11-21-22(19)31-9-1-8-30-21/h2-5,10-11,16,20,28H,1,6-9,12-14,25H2,(H,26,29)/t16-,20?/m0/s1
InChIKeyCTVZPPIHBBYUJQ-DJZRFWRSSA-N
MW429.49 g/mol
LogP2.18
Rot. Bonds5

About 8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 89128515) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is 8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound Name8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID89128515
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESNc1cc2c(c(C(=O)NC[C@@H]3CCN(Cc4ccc(F)cc4)CC3O)c1)OCCCO2
InChIInChI=1S/C23H28FN3O4/c24-17-4-2-15(3-5-17)13-27-7-6-16(20(28)14-27)12-26-23(29)19-10-18(25)11-21-22(19)31-9-1-8-30-21/h2-5,10-11,16,20,28H,1,6-9,12-14,25H2,(H,26,29)/t16-,20?/m0/s1
InChIKeyCTVZPPIHBBYUJQ-DJZRFWRSSA-N
XLogP2.18
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of 8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 89128515) is 8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for 8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for 8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is Nc1cc2c(c(C(=O)NC[C@@H]3CCN(Cc4ccc(F)cc4)CC3O)c1)OCCCO2.
What is the InChIKey of 8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is CTVZPPIHBBYUJQ-DJZRFWRSSA-N. The full InChI is InChI=1S/C23H28FN3O4/c24-17-4-2-15(3-5-17)13-27-7-6-16(20(28)14-27)12-26-23(29)19-10-18(25)11-21-22(19)31-9-1-8-30-21/h2-5,10-11,16,20,28H,1,6-9,12-14,25H2,(H,26,29)/t16-,20?/m0/s1.
What are the key properties of 8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 89128515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).