N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide

About N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide

N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide (PubChem CID 167366165) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name	N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide
PubChem CID	167366165
Molecular Formula	C27H26N4O5
Molecular Weight	486.53 g/mol
Exact Mass	486.19
IUPAC Name	N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide
SMILES	Cc1ccc(Oc2ccnc(C(=O)N[C@H]3COc4ccc(C#CC5(O)COC5)cc4N(C)C3)c2)cn1
InChI	InChI=1S/C27H26N4O5/c1-18-3-5-22(13-29-18)36-21-8-10-28-23(12-21)26(32)30-20-14-31(2)24-11-19(4-6-25(24)35-15-20)7-9-27(33)16-34-17-27/h3-6,8,10-13,20,33H,14-17H2,1-2H3,(H,30,32)/t20-/m1/s1
InChIKey	LJMWGLUPOFFNKB-HXUWFJFHSA-N
XLogP	2.32
TPSA	106.04 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide?

The IUPAC name of N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide (CID 167366165) is N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide.

What is the SMILES notation for N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide?

The canonical SMILES for N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide is Cc1ccc(Oc2ccnc(C(=O)N[C@H]3COc4ccc(C#CC5(O)COC5)cc4N(C)C3)c2)cn1.

What is the InChIKey of N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide?

The InChIKey is LJMWGLUPOFFNKB-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-18-3-5-22(13-29-18)36-21-8-10-28-23(12-21)26(32)30-20-14-31(2)24-11-19(4-6-25(24)35-15-20)7-9-27(33)16-34-17-27/h3-6,8,10-13,20,33H,14-17H2,1-2H3,(H,30,32)/t20-/m1/s1.

What are the key properties of N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide?

N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-yl]-4-[(6-methyl-3-pyridinyl)oxy]pyridine-2-carboxamide is sourced from PubChem (CID 167366165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).