(3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one

C22H24N4O2 — CID 145225526

IUPAC(3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESC=C(N[C@H]1COc2ccccc2N(C)C1=O)c1n[nH]c2ccc(C(C)C)cc12
InChIInChI=1S/C22H24N4O2/c1-13(2)15-9-10-17-16(11-15)21(25-24-17)14(3)23-18-12-28-20-8-6-5-7-19(20)26(4)22(18)27/h5-11,13,18,23H,3,12H2,1-2,4H3,(H,24,25)/t18-/m0/s1
InChIKeyWBHBZXOMQZHJCV-SFHVURJKSA-N
MW376.46 g/mol
LogP3.67
Rot. Bonds4

About (3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 145225526) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID145225526
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESC=C(N[C@H]1COc2ccccc2N(C)C1=O)c1n[nH]c2ccc(C(C)C)cc12
InChIInChI=1S/C22H24N4O2/c1-13(2)15-9-10-17-16(11-15)21(25-24-17)14(3)23-18-12-28-20-8-6-5-7-19(20)26(4)22(18)27/h5-11,13,18,23H,3,12H2,1-2,4H3,(H,24,25)/t18-/m0/s1
InChIKeyWBHBZXOMQZHJCV-SFHVURJKSA-N
XLogP3.67
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 145225526) is (3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one is C=C(N[C@H]1COc2ccccc2N(C)C1=O)c1n[nH]c2ccc(C(C)C)cc12.
What is the InChIKey of (3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is WBHBZXOMQZHJCV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-13(2)15-9-10-17-16(11-15)21(25-24-17)14(3)23-18-12-28-20-8-6-5-7-19(20)26(4)22(18)27/h5-11,13,18,23H,3,12H2,1-2,4H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 376.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[1-(5-propan-2-yl-1H-indazol-3-yl)ethenylamino]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 145225526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).