8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one

C26H30FN5O2 — CID 11951231

IUPAC8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one
SMILESO=C1NCCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)nc2N1
InChIInChI=1S/C26H30FN5O2/c27-21-8-6-19-4-3-5-23(22(19)18-21)32-15-13-31(14-16-32)12-1-2-17-34-24-9-7-20-10-11-28-26(33)30-25(20)29-24/h3-9,18H,1-2,10-17H2,(H2,28,29,30,33)
InChIKeyXBWYOLGEGJFFRN-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.03
Rot. Bonds7

About 8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one

8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one (PubChem CID 11951231) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one.

Molecular Properties

Compound Name8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one
PubChem CID11951231
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one
SMILESO=C1NCCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)nc2N1
InChIInChI=1S/C26H30FN5O2/c27-21-8-6-19-4-3-5-23(22(19)18-21)32-15-13-31(14-16-32)12-1-2-17-34-24-9-7-20-10-11-28-26(33)30-25(20)29-24/h3-9,18H,1-2,10-17H2,(H2,28,29,30,33)
InChIKeyXBWYOLGEGJFFRN-UHFFFAOYSA-N
XLogP4.03
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one?
The IUPAC name of 8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one (CID 11951231) is 8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one.
What is the SMILES notation for 8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one?
The canonical SMILES for 8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one is O=C1NCCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)nc2N1.
What is the InChIKey of 8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one?
The InChIKey is XBWYOLGEGJFFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2/c27-21-8-6-19-4-3-5-23(22(19)18-21)32-15-13-31(14-16-32)12-1-2-17-34-24-9-7-20-10-11-28-26(33)30-25(20)29-24/h3-9,18H,1-2,10-17H2,(H2,28,29,30,33).
What are the key properties of 8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one?
8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one has a molecular weight of 463.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydropyrido[2,3-d][1,3]diazepin-2-one is sourced from PubChem (CID 11951231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).