N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide

C39H45FN8O7S — CID 166008390

IUPACN-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide
SMILESCC(=O)CCOCCN1CCN(c2ncc(C(=O)NCCS(=O)(=O)c3ccc(C(=O)N4CCOc5ccc(-c6ccc(N)nc6)cc5C4)c(C)c3F)cn2)CC1
InChIInChI=1S/C39H45FN8O7S/c1-26(49)9-17-54-18-15-46-11-13-47(14-12-46)39-44-23-31(24-45-39)37(50)42-10-20-56(52,53)34-7-5-32(27(2)36(34)40)38(51)48-16-19-55-33-6-3-28(21-30(33)25-48)29-4-8-35(41)43-22-29/h3-8,21-24H,9-20,25H2,1-2H3,(H2,41,43)(H,42,50)
InChIKeyLHPJFBZUGPXSMX-UHFFFAOYSA-N
MW788.90 g/mol
LogP2.92
Rot. Bonds14

About N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide

N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 166008390) has the molecular formula C39H45FN8O7S and a molecular weight of 788.90 g/mol. Its IUPAC name is N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID166008390
Molecular FormulaC39H45FN8O7S
Molecular Weight788.90 g/mol
Exact Mass788.31
IUPAC NameN-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide
SMILESCC(=O)CCOCCN1CCN(c2ncc(C(=O)NCCS(=O)(=O)c3ccc(C(=O)N4CCOc5ccc(-c6ccc(N)nc6)cc5C4)c(C)c3F)cn2)CC1
InChIInChI=1S/C39H45FN8O7S/c1-26(49)9-17-54-18-15-46-11-13-47(14-12-46)39-44-23-31(24-45-39)37(50)42-10-20-56(52,53)34-7-5-32(27(2)36(34)40)38(51)48-16-19-55-33-6-3-28(21-30(33)25-48)29-4-8-35(41)43-22-29/h3-8,21-24H,9-20,25H2,1-2H3,(H2,41,43)(H,42,50)
InChIKeyLHPJFBZUGPXSMX-UHFFFAOYSA-N
XLogP2.92
TPSA190.25 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.90
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 166008390) is N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide is CC(=O)CCOCCN1CCN(c2ncc(C(=O)NCCS(=O)(=O)c3ccc(C(=O)N4CCOc5ccc(-c6ccc(N)nc6)cc5C4)c(C)c3F)cn2)CC1.
What is the InChIKey of N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is LHPJFBZUGPXSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN8O7S/c1-26(49)9-17-54-18-15-46-11-13-47(14-12-46)39-44-23-31(24-45-39)37(50)42-10-20-56(52,53)34-7-5-32(27(2)36(34)40)38(51)48-16-19-55-33-6-3-28(21-30(33)25-48)29-4-8-35(41)43-22-29/h3-8,21-24H,9-20,25H2,1-2H3,(H2,41,43)(H,42,50).
What are the key properties of N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide?
N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 788.90 g/mol, XLogP of 2.92, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-fluoro-3-methylphenyl]sulfonylethyl]-2-[4-[2-(3-oxobutoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 166008390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).