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

C24H30FN3O4 — CID 70950035

IUPACN-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCNc1cc2c(c(C(=O)NC[C@@H]3CCN(Cc4ccc(F)cc4)CC3O)c1)OCCCO2
InChIInChI=1S/C24H30FN3O4/c1-26-19-11-20(23-22(12-19)31-9-2-10-32-23)24(30)27-13-17-7-8-28(15-21(17)29)14-16-3-5-18(25)6-4-16/h3-6,11-12,17,21,26,29H,2,7-10,13-15H2,1H3,(H,27,30)/t17-,21?/m0/s1
InChIKeyUOBOXVJWCXASBN-PBVYKCSPSA-N
MW443.52 g/mol
LogP2.64
Rot. Bonds6

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

N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 70950035) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound NameN-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID70950035
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC NameN-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCNc1cc2c(c(C(=O)NC[C@@H]3CCN(Cc4ccc(F)cc4)CC3O)c1)OCCCO2
InChIInChI=1S/C24H30FN3O4/c1-26-19-11-20(23-22(12-19)31-9-2-10-32-23)24(30)27-13-17-7-8-28(15-21(17)29)14-16-3-5-18(25)6-4-16/h3-6,11-12,17,21,26,29H,2,7-10,13-15H2,1H3,(H,27,30)/t17-,21?/m0/s1
InChIKeyUOBOXVJWCXASBN-PBVYKCSPSA-N
XLogP2.64
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 70950035) is N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is CNc1cc2c(c(C(=O)NC[C@@H]3CCN(Cc4ccc(F)cc4)CC3O)c1)OCCCO2.
What is the InChIKey of N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is UOBOXVJWCXASBN-PBVYKCSPSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-26-19-11-20(23-22(12-19)31-9-2-10-32-23)24(30)27-13-17-7-8-28(15-21(17)29)14-16-3-5-18(25)6-4-16/h3-6,11-12,17,21,26,29H,2,7-10,13-15H2,1H3,(H,27,30)/t17-,21?/m0/s1.
What are the key properties of N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-4-yl]methyl]-8-(methylamino)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 70950035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).