(3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

C23H27BrFN5O — CID 59670041

IUPAC(3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESO=C(c1ccc(F)c(Br)c1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C23H27BrFN5O/c24-19-14-16(4-5-20(19)25)22(31)29-8-6-17-15-26-23(27-21(17)7-9-29)30-12-10-28(11-13-30)18-2-1-3-18/h4-5,14-15,18H,1-3,6-13H2
InChIKeyMFJVFZBTJQSTKJ-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.29
Rot. Bonds3

About (3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

(3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 59670041) has the molecular formula C23H27BrFN5O and a molecular weight of 488.41 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID59670041
Molecular FormulaC23H27BrFN5O
Molecular Weight488.41 g/mol
Exact Mass487.14
IUPAC Name(3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESO=C(c1ccc(F)c(Br)c1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C23H27BrFN5O/c24-19-14-16(4-5-20(19)25)22(31)29-8-6-17-15-26-23(27-21(17)7-9-29)30-12-10-28(11-13-30)18-2-1-3-18/h4-5,14-15,18H,1-3,6-13H2
InChIKeyMFJVFZBTJQSTKJ-UHFFFAOYSA-N
XLogP3.29
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of (3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 59670041) is (3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for (3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is O=C(c1ccc(F)c(Br)c1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is MFJVFZBTJQSTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrFN5O/c24-19-14-16(4-5-20(19)25)22(31)29-8-6-17-15-26-23(27-21(17)7-9-29)30-12-10-28(11-13-30)18-2-1-3-18/h4-5,14-15,18H,1-3,6-13H2.
What are the key properties of (3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
(3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 488.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 59670041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).