3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one

C29H28FN7O3 — CID 1159899

About 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one

3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1159899) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 1159899
• Molecular Formula: C29H28FN7O3
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.22
• IUPAC Name: 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C29H28FN7O3/c1-40-24-11-4-20-16-25(29(39)31-26(20)17-24)27(28-32-33-34-37(28)18-19-2-5-21(30)6-3-19)36-14-12-35(13-15-36)22-7-9-23(38)10-8-22/h2-11,16-17,27,38H,12-15,18H2,1H3,(H,31,39)/t27-/m1/s1
• InChIKey: USBXHQPOMBTLAV-HHHXNRCGSA-N
• XLogP: 3.33
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 1159899) is 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is USBXHQPOMBTLAV-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-40-24-11-4-20-16-25(29(39)31-26(20)17-24)27(28-32-33-34-37(28)18-19-2-5-21(30)6-3-19)36-14-12-35(13-15-36)22-7-9-23(38)10-8-22/h2-11,16-17,27,38H,12-15,18H2,1H3,(H,31,39)/t27-/m1/s1.

What are the key properties of 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?

3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 541.59 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1159899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).