6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one

About 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one

6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one (PubChem CID 176800093) has the molecular formula C38H37FN4O5 and a molecular weight of 648.74 g/mol. Its IUPAC name is 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one.

Molecular Properties

Compound Name	6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one
PubChem CID	176800093
Molecular Formula	C38H37FN4O5
Molecular Weight	648.74 g/mol
Exact Mass	648.27
IUPAC Name	6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one
SMILES	C#Cc1ccc(COc2c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc3c(=O)[nH]c(OC[C@@H]4CCOC4)nc23)cc1
InChI	InChI=1S/C38H37FN4O5/c1-3-23-7-9-24(10-8-23)20-47-36-34(33-22(2)30(39)17-31-29(33)18-40-43(31)32-6-4-5-14-46-32)27(26-11-12-26)16-28-35(36)41-38(42-37(28)44)48-21-25-13-15-45-19-25/h1,7-10,16-18,25-26,32H,4-6,11-15,19-21H2,2H3,(H,41,42,44)/t25-,32?/m1/s1
InChIKey	YXGMHTKIFMXHKM-LYYPKXFYSA-N
XLogP	6.94
TPSA	100.49 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.74
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
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 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one?

The IUPAC name of 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one (CID 176800093) is 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one.

What is the SMILES notation for 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one?

The canonical SMILES for 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one is C#Cc1ccc(COc2c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc3c(=O)[nH]c(OC[C@@H]4CCOC4)nc23)cc1.

What is the InChIKey of 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one?

The InChIKey is YXGMHTKIFMXHKM-LYYPKXFYSA-N. The full InChI is InChI=1S/C38H37FN4O5/c1-3-23-7-9-24(10-8-23)20-47-36-34(33-22(2)30(39)17-31-29(33)18-40-43(31)32-6-4-5-14-46-32)27(26-11-12-26)16-28-35(36)41-38(42-37(28)44)48-21-25-13-15-45-19-25/h1,7-10,16-18,25-26,32H,4-6,11-15,19-21H2,2H3,(H,41,42,44)/t25-,32?/m1/s1.

What are the key properties of 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one?

6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one has a molecular weight of 648.74 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 176800093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).