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METBSPXZFRUAAR-UHFFFAOYSA-N

C36H32FN5O5 — CID 121249730

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C(c1ccc(-c2nc3nccc(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c3[nH]2)cc1)N1CCOCC1
InChIInChI=1S/C36H32FN5O5/c37-28-18-24(21-4-5-21)19-30-31(28)36(45)42(14-17-47-30)29-3-1-2-25(27(29)20-43)26-10-11-38-34-32(26)39-33(40-34)22-6-8-23(9-7-22)35(44)41-12-15-46-16-13-41/h1-3,6-11,18-19,21,43H,4-5,12-17,20H2,(H,38,39,40)
InChIKeyMETBSPXZFRUAAR-UHFFFAOYSA-N
MW633.68 g/mol
LogP5.31
Rot. Bonds6

About METBSPXZFRUAAR-UHFFFAOYSA-N

METBSPXZFRUAAR-UHFFFAOYSA-N (PubChem CID 121249730) has the molecular formula C36H32FN5O5 and a molecular weight of 633.68 g/mol. Its IUPAC name is 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound NameMETBSPXZFRUAAR-UHFFFAOYSA-N
PubChem CID121249730
Molecular FormulaC36H32FN5O5
Molecular Weight633.68 g/mol
Exact Mass633.24
IUPAC Name8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C(c1ccc(-c2nc3nccc(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c3[nH]2)cc1)N1CCOCC1
InChIInChI=1S/C36H32FN5O5/c37-28-18-24(21-4-5-21)19-30-31(28)36(45)42(14-17-47-30)29-3-1-2-25(27(29)20-43)26-10-11-38-34-32(26)39-33(40-34)22-6-8-23(9-7-22)35(44)41-12-15-46-16-13-41/h1-3,6-11,18-19,21,43H,4-5,12-17,20H2,(H,38,39,40)
InChIKeyMETBSPXZFRUAAR-UHFFFAOYSA-N
XLogP5.31
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.68
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of METBSPXZFRUAAR-UHFFFAOYSA-N?
The IUPAC name of METBSPXZFRUAAR-UHFFFAOYSA-N (CID 121249730) is 8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for METBSPXZFRUAAR-UHFFFAOYSA-N?
The canonical SMILES for METBSPXZFRUAAR-UHFFFAOYSA-N is O=C(c1ccc(-c2nc3nccc(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c3[nH]2)cc1)N1CCOCC1.
What is the InChIKey of METBSPXZFRUAAR-UHFFFAOYSA-N?
The InChIKey is METBSPXZFRUAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O5/c37-28-18-24(21-4-5-21)19-30-31(28)36(45)42(14-17-47-30)29-3-1-2-25(27(29)20-43)26-10-11-38-34-32(26)39-33(40-34)22-6-8-23(9-7-22)35(44)41-12-15-46-16-13-41/h1-3,6-11,18-19,21,43H,4-5,12-17,20H2,(H,38,39,40).
What are the key properties of METBSPXZFRUAAR-UHFFFAOYSA-N?
METBSPXZFRUAAR-UHFFFAOYSA-N has a molecular weight of 633.68 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for METBSPXZFRUAAR-UHFFFAOYSA-N is sourced from PubChem (CID 121249730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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