2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide

C27H30FN3O3 — CID 129455545

IUPAC2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide
SMILESCC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1
InChIInChI=1S/C27H30FN3O3/c1-27(2,30-25(32)15-22-5-3-4-6-24(22)28)26(33)31-11-12-34-18-20(17-31)13-19-7-8-21-9-10-29-16-23(21)14-19/h3-10,14,16,20H,11-13,15,17-18H2,1-2H3,(H,30,32)/t20-/m0/s1
InChIKeyIRTOLKAMICWVPW-FQEVSTJZSA-N
MW463.55 g/mol
LogP3.53
Rot. Bonds6

About 2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide

2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide (PubChem CID 129455545) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide
PubChem CID129455545
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide
SMILESCC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1
InChIInChI=1S/C27H30FN3O3/c1-27(2,30-25(32)15-22-5-3-4-6-24(22)28)26(33)31-11-12-34-18-20(17-31)13-19-7-8-21-9-10-29-16-23(21)14-19/h3-10,14,16,20H,11-13,15,17-18H2,1-2H3,(H,30,32)/t20-/m0/s1
InChIKeyIRTOLKAMICWVPW-FQEVSTJZSA-N
XLogP3.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide?
The IUPAC name of 2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide (CID 129455545) is 2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for 2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide?
The canonical SMILES for 2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide is CC(C)(NC(=O)Cc1ccccc1F)C(=O)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1.
What is the InChIKey of 2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide?
The InChIKey is IRTOLKAMICWVPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-27(2,30-25(32)15-22-5-3-4-6-24(22)28)26(33)31-11-12-34-18-20(17-31)13-19-7-8-21-9-10-29-16-23(21)14-19/h3-10,14,16,20H,11-13,15,17-18H2,1-2H3,(H,30,32)/t20-/m0/s1.
What are the key properties of 2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide?
2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide has a molecular weight of 463.55 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 129455545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).