4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one

C25H25FN4O3 — CID 163785780

IUPAC4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCNc1c(-c2cccc(N3CCOc4cc(C5CC5)cc(F)c4C3=O)c2CO)ccnc1N
InChIInChI=1S/C25H25FN4O3/c1-28-23-17(7-8-29-24(23)27)16-3-2-4-20(18(16)13-31)30-9-10-33-21-12-15(14-5-6-14)11-19(26)22(21)25(30)32/h2-4,7-8,11-12,14,28,31H,5-6,9-10,13H2,1H3,(H2,27,29)
InChIKeyMSJUOBSJGFEBHK-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.92
Rot. Bonds5

About 4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one

4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 163785780) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID163785780
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCNc1c(-c2cccc(N3CCOc4cc(C5CC5)cc(F)c4C3=O)c2CO)ccnc1N
InChIInChI=1S/C25H25FN4O3/c1-28-23-17(7-8-29-24(23)27)16-3-2-4-20(18(16)13-31)30-9-10-33-21-12-15(14-5-6-14)11-19(26)22(21)25(30)32/h2-4,7-8,11-12,14,28,31H,5-6,9-10,13H2,1H3,(H2,27,29)
InChIKeyMSJUOBSJGFEBHK-UHFFFAOYSA-N
XLogP3.92
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (CID 163785780) is 4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is CNc1c(-c2cccc(N3CCOc4cc(C5CC5)cc(F)c4C3=O)c2CO)ccnc1N.
What is the InChIKey of 4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is MSJUOBSJGFEBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-28-23-17(7-8-29-24(23)27)16-3-2-4-20(18(16)13-31)30-9-10-33-21-12-15(14-5-6-14)11-19(26)22(21)25(30)32/h2-4,7-8,11-12,14,28,31H,5-6,9-10,13H2,1H3,(H2,27,29).
What are the key properties of 4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 448.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 163785780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).